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    Technical details about CAS 391901-45-4, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 391901-45-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 391901-45-4, Mirabegron (m16), Ym-208876, 2-((4-aminophenethyl)amino)-1-phenylethanol, (r)-, 16j30iow0v, (1r)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol
    Molecular Formula
    C16H20N2O
    Molecular Weight
    256.34  g/mol
    InChI Key
    TUAHDMSPHZSMQN-INIZCTEOSA-N
    FDA UNII
    16J30IOW0V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol
    2.1.2 InChI
    InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1
    2.1.3 InChI Key
    TUAHDMSPHZSMQN-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)N)O
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    16J30IOW0V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 391901-45-4

    2. Mirabegron (m16)

    3. Ym-208876

    4. 2-((4-aminophenethyl)amino)-1-phenylethanol, (r)-

    5. 16j30iow0v

    6. (1r)-2-[2-(4-aminophenyl)ethylamino]-1-phenylethanol

    7. Unii-16j30iow0v

    8. (r)-2-(4-aminophenethylamino)-1-phenylethanol

    9. Schembl7118929

    10. Chembl3550279

    11. Benzenemethanol, A-[[[2-(4-aminophenyl)ethyl]amino]methyl]-, (ar)-

    12. Mfcd28125625

    13. Zinc98181740

    14. Akos024464547

    15. Benzenemethanol, Alpha-(((2-(4-aminophenyl)ethyl)amino)methyl)-, (alphar)-

    16. Ds-7233

    17. Cs-0156602

    18. (1r)-2-(4-aminophenethylamino)-1-phenylethanol

    19. A873697

    20. Q27251817

    21. Benzenemethanol, .alpha.-(((2-(4-aminophenyl)ethyl)amino)methyl)-, (.alpha.r)-

    2.4 Create Date
    2011-06-20
    3 Chemical and Physical Properties
    Molecular Weight 256.34 g/mol
    Molecular Formula C16H20N2O
    XLogP31.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass256.157563266 g/mol
    Monoisotopic Mass256.157563266 g/mol
    Topological Polar Surface Area58.3 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity233
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1