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    CAS 521284-21-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 521284-21-9, 345jw7xby4, (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride, Mfcd26407510, (r)-2-((2-(4-nitrophenyl)-ethyl)amino)-1-phenylethanol monohydrochloride, (r)-2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol monohydrochloride
    Molecular Formula
    C16H19ClN2O3
    Molecular Weight
    322.78  g/mol
    InChI Key
    LUAUJCGKCGBAKA-NTISSMGPSA-N
    FDA UNII
    345JW7XBY4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride
    2.1.2 InChI
    InChI=1S/C16H18N2O3.ClH/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;1H/t16-;/m0./s1
    2.1.3 InChI Key
    LUAUJCGKCGBAKA-NTISSMGPSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)[N+](=O)[O-])O.Cl
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    345JW7XBY4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 521284-21-9

    2. 345jw7xby4

    3. (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride

    4. Mfcd26407510

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

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

    7. (r)-alpha-[[(4-nitrophenethyl)amino]methyl]benzyl Alcohol Hydrochloride

    8. 2-((2-(4-nitrophenyl)-ethyl)amino)-1-phenylethanol Monohydrochloride, (r)-

    9. 2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol Monohydrochloride, (r)-

    10. Benzenemethanol, Alpha-(((2-(4-nitrophenyl)ethyl)amino)methyl)-, Hydrochloride (1:1), (alphar)-

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

    12. Benzenemethanol, Alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, Hydrochloride (1:1), (alphar)-

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

    14. Unii-345jw7xby4

    15. Schembl1405434

    16. Dtxsid20736218

    17. Akos022171673

    18. Ds-5837

    19. Ac-26411

    20. Cs-0020476

    21. A50817

    22. (r)-2-((4-nitrophenethyl)amino)-1-phenylethanol Hcl

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

    24. (r)-2-((4-nitrophenethyl)amino)-1-phenylethanolhydrochloride

    25. (r)-2-(4-nitrophenethylamino)-1-phenylethanol Hydrochloride

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

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

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

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 322.78 g/mol
    Molecular Formula C16H19ClN2O3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass322.1084202 g/mol
    Monoisotopic Mass322.1084202 g/mol
    Topological Polar Surface Area78.1 Ų
    Heavy Atom Count22
    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 Count2