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    CAS 223673-34-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 223673-34-5, (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol, S5wn6rqz9b, (r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol, (alphar)-alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]benzenemethanol, (r)-2-(4-nitrophenethylamino)-1-phenylethanol
    Molecular Formula
    C16H18N2O3
    Molecular Weight
    286.33  g/mol
    InChI Key
    GXTZAIGFWQRDSQ-INIZCTEOSA-N
    FDA UNII
    S5WN6RQZ9B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol
    2.1.2 InChI
    InChI=1S/C16H18N2O3/c19-16(14-4-2-1-3-5-14)12-17-11-10-13-6-8-15(9-7-13)18(20)21/h1-9,16-17,19H,10-12H2/t16-/m0/s1
    2.1.3 InChI Key
    GXTZAIGFWQRDSQ-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
    2.2 Other Identifiers
    2.2.1 UNII
    S5WN6RQZ9B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 223673-34-5

    2. (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol

    3. S5wn6rqz9b

    4. (r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol

    5. (alphar)-alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]benzenemethanol

    6. (r)-2-(4-nitrophenethylamino)-1-phenylethanol

    7. (1r)-2-((2-(4-nitrophenyl)ethyl)amino)-1-phenylethanol

    8. (1r)-2-[[2-(4-nitrophenyl)ethyl]amino]-1-phenylethanol

    9. Benzenemethanol, Alpha-(((2-(4-nitrophenyl)ethyl)amino)methyl)-, (alphar)-

    10. Benzenemethanol, Alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, (alphar)-

    11. Unii-s5wn6rqz9b

    12. Schembl6623043

    13. Dtxsid00673056

    14. Bcp17245

    15. Mfcd26407509

    16. Zinc35677774

    17. Akos022173061

    18. Ds-7158

    19. Ac-26410

    20. Cs-0156603

    21. A50818

    22. (1r)-2-(4-nitrophenethylamino)-1-phenylethanol

    23. 2-(4-nitrophenethylamino)-1-phenylethanol, (r)-

    24. A910600

    25. (1r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol

    26. (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethano

    27. (r)-1-phenyl-2-[[2-(4-nitrophenyl)ethyl]amino]ethanol

    28. (1r)-2-{[2-(4-nitrophenyl)ethyl]amino}-1-phenylethan-1-ol

    29. 2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol, (r)-

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 286.33 g/mol
    Molecular Formula C16H18N2O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass286.13174244 g/mol
    Monoisotopic Mass286.13174244 g/mol
    Topological Polar Surface Area78.1 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity305
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1