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    CAS 29968-78-3

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 29968-78-3, 4-nitrophenylethylamine hydrochloride, 4-nitrophenethylamine hcl, 2-(4-nitrophenyl)ethanamine hydrochloride, 2-(4-nitrophenyl)ethylamine hydrochloride, 4-nitrophenethylamine, hcl
    Molecular Formula
    C8H11ClN2O2
    Molecular Weight
    202.64  g/mol
    InChI Key
    JVMHULJEYUQYSH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-nitrophenyl)ethanamine;hydrochloride
    2.1.2 InChI
    InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
    2.1.3 InChI Key
    JVMHULJEYUQYSH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CCN)[N+](=O)[O-].Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 29968-78-3

    2. 4-nitrophenylethylamine Hydrochloride

    3. 4-nitrophenethylamine Hcl

    4. 2-(4-nitrophenyl)ethanamine Hydrochloride

    5. 2-(4-nitrophenyl)ethylamine Hydrochloride

    6. 4-nitrophenethylamine, Hcl

    7. 4-nitro-phenethylamine Hydrochloride

    8. Benzeneethanamine, 4-nitro-, Monohydrochloride

    9. 2-(4-nitrophenyl)ethanamine;hydrochloride

    10. Mfcd00012900

    11. 2-(4-nitrophenyl)ethylazanium Chloride

    12. Mfcd03095044

    13. P-nitrophenethylamine, Hydrochloride

    14. 4-nitrophcnethylamine

    15. 2-(4-nitrophenyl)ethan-1-amine Hydrochloride

    16. Schembl115247

    17. P-nitrophenethylamine Hydrochloride

    18. P-nitrophenylethylamine Hcl

    19. 4-nitrophenylethylaminehydrochloride

    20. Act04225

    21. Bcp10667

    22. P-nitrophenylethylamine Hydrochloride

    23. 4--nitrophenethylamine Hydrochloride

    24. 4-nitrophenylethylamine?hydrochloride

    25. Akos005259928

    26. Sb36461

    27. 4-nitrophenylethylamine Monohydrochloride

    28. 4-nitrophenethylamine Hydrochloride, 95%

    29. Ac-22485

    30. As-14588

    31. Sy021998

    32. 2-(4-nitrophenyl)-ethylamine Hydrochloride

    33. Db-001301

    34. 2-(4-nitro-phenyl)-ethylamine Hydrochloride

    35. Am20060602

    36. Cs-0011439

    37. Ft-0638895

    38. N0648

    39. 4-nitrophenethylamine Hydrochloride, Aldrichcpr

    40. 2-(4-nitro-phenyl)-ethylamine Hydrochloride Salt

    41. 968n783

    42. Q-200504

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 202.64 g/mol
    Molecular Formula C8H11ClN2O2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass202.0509053 g/mol
    Monoisotopic Mass202.0509053 g/mol
    Topological Polar Surface Area71.8 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity148
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2