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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Butyl n-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate, 188404-34-4, Schembl5754973, Dtxsid80474280, Ar-011/42531543
    Molecular Formula
    C14H22N2O3
    Molecular Weight
    266.34  g/mol
    InChI Key
    OSUKKPIXRGNCBB-UHFFFAOYSA-N
    CAS 188404-34-4
    1 2D Structure

    CAS 188404-34-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    butyl N-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C14H22N2O3/c1-2-3-8-19-14(18)16-13(10-17)9-11-4-6-12(15)7-5-11/h4-7,13,17H,2-3,8-10,15H2,1H3,(H,16,18)
    2.1.3 InChI Key
    OSUKKPIXRGNCBB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCOC(=O)NC(CC1=CC=C(C=C1)N)CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Butyl N-[1-(4-aminophenyl)-3-hydroxypropan-2-yl]carbamate

    2. 188404-34-4

    3. Schembl5754973

    4. Dtxsid80474280

    5. Ar-011/42531543

    2.3 Create Date
    2006-11-06
    3 Chemical and Physical Properties
    Molecular Weight 266.34 g/mol
    Molecular Formula C14H22N2O3
    XLogP31.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area84.6
    Heavy Atom Count19
    Formal Charge0
    Complexity253
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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