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    CAS 166943-39-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 166943-39-1, N-methyl-2-(4-nitrophenyl)ethanamine hydrochloride, N-methyl-2-(4-nitrophenyl)ethylamine hydrochloride, N-methyl-4-nitrophenethylamine, hcl, N-methyl-4-nitrophenethylamine hcl, N-methyl-[2-(4-nitro-phenyl)-ethyl]-amine hydrochloride
    Molecular Formula
    C9H13ClN2O2
    Molecular Weight
    216.66  g/mol
    InChI Key
    VGJDSNZOPPZCTB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-methyl-2-(4-nitrophenyl)ethanamine;hydrochloride
    2.1.2 InChI
    InChI=1S/C9H12N2O2.ClH/c1-10-7-6-8-2-4-9(5-3-8)11(12)13;/h2-5,10H,6-7H2,1H3;1H
    2.1.3 InChI Key
    VGJDSNZOPPZCTB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNCCC1=CC=C(C=C1)[N+](=O)[O-].Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 166943-39-1

    2. N-methyl-2-(4-nitrophenyl)ethanamine Hydrochloride

    3. N-methyl-2-(4-nitrophenyl)ethylamine Hydrochloride

    4. N-methyl-4-nitrophenethylamine, Hcl

    5. N-methyl-4-nitrophenethylamine Hcl

    6. N-methyl-[2-(4-nitro-phenyl)-ethyl]-amine Hydrochloride

    7. N-methyl-2-(4-nitrophenyl)ethanamine;hydrochloride

    8. Methyl[2-(4-nitrophenyl)ethyl]amine Hydrochloride

    9. Mfcd00674535

    10. Indomethacinfarnesil

    11. Methyl-[2-(4-nitro-phenyl)-ethyl]-amine Hydrochloride

    12. Schembl3922824

    13. Benzeneethanamine, N-methyl-4-nitro-, Monohydrochloride

    14. Dtxsid40584899

    15. Act11761

    16. Bcp29811

    17. Str04958

    18. Akos015888237

    19. Cs-w013164

    20. N-methyl-4-nitrophenethylaminehydrochloride

    21. Db-043670

    22. Ft-0643600

    23. A810797

    24. N-methyl2-(4-nitrophenyl)ethylamine Hydrochloride

    25. J-010320

    26. Benzeneethanamine, N-methyl-4-nitro-, Hydrochloride (1:1)

    27. N-methyl-4-nitrophenethylamine Hydrochloride, >=99.0% (hplc)

    28. N-methyl-2-(4-nitrophenyl)ethan-1-amine--hydrogen Chloride (1/1)

    2.3 Create Date
    2007-07-16
    3 Chemical and Physical Properties
    Molecular Weight 216.66 g/mol
    Molecular Formula C9H13ClN2O2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass216.0665554 g/mol
    Monoisotopic Mass216.0665554 g/mol
    Topological Polar Surface Area57.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity160
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2