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    BUILDING BLOCK

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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

    BUILDING BLOCK

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