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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Zinc39188971, (1r,2s)-2-(diethylamino)-1-phenylpropan-1-ol, 37025-59-5
    Molecular Formula
    C13H21NO
    Molecular Weight
    207.31  g/mol
    InChI Key
    JMFCQRKXGIHOAN-AAEUAGOBSA-N
    CAS 37025-59-5
    1 2D Structure

    CAS 37025-59-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S)-2-(diethylamino)-1-phenylpropan-1-ol
    2.1.2 InChI
    InChI=1S/C13H21NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11,13,15H,4-5H2,1-3H3/t11-,13-/m0/s1
    2.1.3 InChI Key
    JMFCQRKXGIHOAN-AAEUAGOBSA-N
    2.1.4 Canonical SMILES
    CCN(CC)C(C)C(C1=CC=CC=C1)O
    2.1.5 Isomeric SMILES
    CCN(CC)[C@@H](C)[C@@H](C1=CC=CC=C1)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc39188971

    2. (1r,2s)-2-(diethylamino)-1-phenylpropan-1-ol

    3. 37025-59-5

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 207.31 g/mol
    Molecular Formula C13H21NO
    XLogP32.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass207.162314293 g/mol
    Monoisotopic Mass207.162314293 g/mol
    Topological Polar Surface Area23.5 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity162
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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