4-(3,4-Dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

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  • Identifiers

    CAS number
    140631-53-4

    Molecular formula
    C17H17Cl2N

    SMILES
    CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl

  • Odor profile

    Fragrance
    Animal 41.11%
    Odorless 28.6%
    Sweet 26.73%
    Floral 26.01%
    Phenolic 24.46%
    Fishy 24.17%
    Cheesy 23.06%
    Burnt 22.83%
    Grape 22.73%
    Ripe 21.56%

     

    Flavor
    Bitter 47.04%
    Fruity 33.97%
    Mild 21.77%
    Very strong 21.15%
    Indole 20.92%
    Animal 20.58%
    Nitrile 20.55%
    Alkaline 20.37%
    Orange flower 20.14%
    Orange blossom 19.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    6.84 (neutral)

    Molecular weight
    306.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    442°C

    Flash point

    • 180.11 ˚C est.

  • Synonyms

    • 140631-53-4
    • 4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
    • (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine
    • (R,R)-Sertraline
    • 1-Naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-
    • 4(3,4-DICHLOROPHENYL) 1,2,3,4 TETRAHYDRO-N-METHYL-1-NAPHTHALENAMINE
    • Zoloft (Salt/Mix)
    • MolMap_000056
    • SCHEMBL137619
    • CHEMBL190573
    • SCHEMBL14028076
    • BDBM86421
    • DTXSID00861017
    • HMS3372K14
    • EDA61798
    • 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-napthalenamine
    • NSC_68617
    • 1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-
    • 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-n-methyl-1-naphthalenamine
    • AKOS015911986
    • AB25163
    • CAS_79617-96-2
    • DB-105907
    • 1-methylamino-4-(3,4-dichlorophenyl)tetralin
    • EN300-296116
    • L000801
    • (1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine
    • 4(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthylamine racemate
    • racemic N-methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthaleneamine

  • Applications

    4-(3,4-Dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CAS 140631-53-4) is primarily used as a pharmaceutical synthesis intermediate and core scaffold for CNS-active compounds, serving as a building block in drug discovery programs. It is commonly investigated in neuropharmacology research as a ligand framework for central nervous system targets and as a precursor to tetralin-based molecules with potential bioactivity. In chemical research and development settings, it may be employed to prepare specialized organic derivatives and to explore structure-activity relationships. Its use is generally confined to laboratory synthesis and preclinical work, and remains subject to local regulations and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.25
    methanol 20.03
    isopropanol 14.44
    water 0.02
    ethyl acetate 77.9
    n-propanol 28.91
    acetone 101.09
    n-butanol 32.69
    acetonitrile 9.54
    DMF 267.87
    toluene 83.99
    isobutanol 21.43
    1,4-dioxane 195.54
    methyl acetate 60.04
    THF 366.26
    2-butanone 104.74
    n-pentanol 29.27
    sec-butanol 15.72
    n-hexane 0.35
    ethylene glycol 4.96
    NMP 144.99
    cyclohexane 1.33
    DMSO 90.2
    n-butyl acetate 79.61
    n-octanol 9.27
    chloroform 301.1
    n-propyl acetate 65.22
    acetic acid 34.62
    dichloromethane 265.04
    cyclohexanone 196.35
    propylene glycol 8.51
    isopropyl acetate 55.64
    DMAc 245.35
    2-ethoxyethanol 88.02
    isopentanol 31.39
    n-heptane 1.65
    ethyl formate 48.62
    1,2-dichloroethane 161.61
    n-hexanol 30.76
    2-methoxyethanol 117.75
    isobutyl acetate 52.64
    tetrachloromethane 26.94
    n-pentyl acetate 65.87
    transcutol 261.16
    n-heptanol 21.26
    ethylbenzene 22.23
    MIBK 57.98
    2-propoxyethanol 107.11
    tert-butanol 20.58
    MTBE 37.98
    2-butoxyethanol 66.92
    propionic acid 25.28
    o-xylene 33.25
    formic acid 11.18
    diethyl ether 35.38
    m-xylene 40.76
    p-xylene 28.51
    chlorobenzene 102.13
    dimethyl carbonate 66.75
    n-octane 0.98
    formamide 24.97
    cyclopentanone 280.03
    2-pentanone 97.51
    anisole 78.25
    cyclopentyl methyl ether 104.16
    gamma-butyrolactone 223.28
    1-methoxy-2-propanol 83.36
    pyridine 194.01
    3-pentanone 71.85
    furfural 226.76
    n-dodecane 0.86
    diethylene glycol 64.84
    diisopropyl ether 10.33
    tert-amyl alcohol 19.36
    acetylacetone 139.74
    n-hexadecane 1.06
    acetophenone 85.29
    methyl propionate 83.27
    isopentyl acetate 77.72
    trichloroethylene 440.32
    n-nonanol 11.51
    cyclohexanol 33.77
    benzyl alcohol 71.83
    2-ethylhexanol 24.33
    isooctanol 21.18
    dipropyl ether 34.22
    1,2-dichlorobenzene 95.46
    ethyl lactate 35.69
    propylene carbonate 111.92
    n-methylformamide 64.09
    2-pentanol 17.51
    n-pentane 0.51
    1-propoxy-2-propanol 70.57
    1-methoxy-2-propyl acetate 125.52
    2-(2-methoxypropoxy) propanol 55.86
    mesitylene 19.74
    ε-caprolactone 146.33
    p-cymene 21.47
    epichlorohydrin 350.51
    1,1,1-trichloroethane 119.92
    2-aminoethanol 14.31
    morpholine-4-carbaldehyde 234.06
    sulfolane 199.48
    2,2,4-trimethylpentane 1.41
    2-methyltetrahydrofuran 125.37
    n-hexyl acetate 48.41
    isooctane 1.18
    2-(2-butoxyethoxy)ethanol 80.32
    sec-butyl acetate 46.43
    tert-butyl acetate 67.38
    decalin 1.92
    glycerin 19.68
    diglyme 212.34
    acrylic acid 29.08
    isopropyl myristate 20.7
    n-butyric acid 59.2
    acetyl acetate 59.76
    di(2-ethylhexyl) phthalate 31.05
    ethyl propionate 51.07
    nitromethane 86.16
    1,2-diethoxyethane 106.51
    benzonitrile 65.62
    trioctyl phosphate 18.33
    1-bromopropane 46.04
    gamma-valerolactone 388.88
    n-decanol 8.98
    triethyl phosphate 38.79
    4-methyl-2-pentanol 15.15
    propionitrile 22.43
    vinylene carbonate 118.68
    1,1,2-trichlorotrifluoroethane 199.92
    DMS 72.65
    cumene 16.64
    2-octanol 12.55
    2-hexanone 63.48
    octyl acetate 26.24
    limonene 26.95
    1,2-dimethoxyethane 174.29
    ethyl orthosilicate 38.24
    tributyl phosphate 22.47
    diacetone alcohol 69.11
    N,N-dimethylaniline 50.28
    acrylonitrile 36.85
    aniline 91.1
    1,3-propanediol 33.88
    bromobenzene 112.33
    dibromomethane 115.78
    1,1,2,2-tetrachloroethane 269.76
    2-methyl-cyclohexyl acetate 55.55
    tetrabutyl urea 31.89
    diisobutyl methanol 16.34
    2-phenylethanol 68.86
    styrene 32.11
    dioctyl adipate 38.16
    dimethyl sulfate 98.87
    ethyl butyrate 66.46
    methyl lactate 44.97
    butyl lactate 49.53
    diethyl carbonate 47.99
    propanediol butyl ether 40.36
    triethyl orthoformate 58.51
    p-tert-butyltoluene 20.69
    methyl 4-tert-butylbenzoate 70.54
    morpholine 216.45
    tert-butylamine 9.77
    n-dodecanol 7.13
    dimethoxymethane 211.1
    ethylene carbonate 93.74
    cyrene 92.41
    2-ethoxyethyl acetate 122.55
    2-ethylhexyl acetate 63.32
    1,2,4-trichlorobenzene 121.76
    4-methylpyridine 176.05
    dibutyl ether 20.74
    2,6-dimethyl-4-heptanol 16.34
    DEF 124.81
    dimethyl isosorbide 144.6
    tetrachloroethylene 178.94
    eugenol 71.41
    triacetin 72.73
    span 80 46.04
    1,4-butanediol 16.11
    1,1-dichloroethane 106.1
    2-methyl-1-pentanol 29.77
    methyl formate 60.06
    2-methyl-1-butanol 27.71
    n-decane 1.37
    butyronitrile 30.57
    3,7-dimethyl-1-octanol 13.87
    1-chlorooctane 9.04
    1-chlorotetradecane 4.29
    n-nonane 1.04
    undecane 1.05
    tert-butylcyclohexane 2.2
    cyclooctane 0.74
    cyclopentanol 37.12
    tetrahydropyran 136.87
    tert-amyl methyl ether 31.24
    2,5,8-trioxanonane 125.45
    1-hexene 4.22
    2-isopropoxyethanol 61.45
    2,2,2-trifluoroethanol 19.65
    methyl butyrate 71.09

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction