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    Chemistry

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    Also known as: 114133-37-8, (s)-3-(methylamino)-1-phenylpropanol, (1s)-3-(methylamino)-1-phenylpropan-1-ol, Benzenemethanol, alpha-[2-(methylamino)ethyl]-, (alphas)-, (s)-3-methylamino-1-phenyl-propan-1-ol, Starbld0018320
    Molecular Formula
    C10H15NO
    Molecular Weight
    165.23  g/mol
    InChI Key
    XXSDCGNHLFVSET-JTQLQIEISA-N
    CAS 114133-37-8
    1 2D Structure

    CAS 114133-37-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S)-3-(methylamino)-1-phenylpropan-1-ol
    2.1.2 InChI
    InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-/m0/s1
    2.1.3 InChI Key
    XXSDCGNHLFVSET-JTQLQIEISA-N
    2.1.4 Canonical SMILES
    CNCCC(C1=CC=CC=C1)O
    2.1.5 Isomeric SMILES
    CNCC[C@@H](C1=CC=CC=C1)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 114133-37-8

    2. (s)-3-(methylamino)-1-phenylpropanol

    3. (1s)-3-(methylamino)-1-phenylpropan-1-ol

    4. Benzenemethanol, Alpha-[2-(methylamino)ethyl]-, (alphas)-

    5. (s)-3-methylamino-1-phenyl-propan-1-ol

    6. Starbld0018320

    7. Schembl1199711

    8. Zinc4977394

    9. Akos025393597

    10. Ac-5329

    11. (s)-3-methylamino-1-phenyl-1-propanol

    12. Ts-00134

    13. (s)-1-phenyl-3-(methylamino)-1-propanol

    14. Db-001144

    15. E89075

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 165.23 g/mol
    Molecular Formula C10H15NO
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count4
    Exact Mass165.115364102 g/mol
    Monoisotopic Mass165.115364102 g/mol
    Topological Polar Surface Area32.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity110
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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