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    BUILDING BLOCK

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    Chemistry

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    Also known as: 2-(4-(4-hydroxyphenyl)butan-2-ylamino)-1-(4-hydroxyphenyl)ethanone hcl
    Molecular Formula
    C18H22ClNO3
    Molecular Weight
    335.8  g/mol
    InChI Key
    XDAJDAWSDWXQOQ-UHFFFAOYSA-N
    CAS 52446-58-9
    1 2D Structure

    CAS 52446-58-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-hydroxyphenyl)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethanone;hydrochloride
    2.1.2 InChI
    InChI=1S/C18H21NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,19-21H,2-3,12H2,1H3;1H
    2.1.3 InChI Key
    XDAJDAWSDWXQOQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(CCC1=CC=C(C=C1)O)NCC(=O)C2=CC=C(C=C2)O.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2-(4-(4-hydroxyphenyl)butan-2-ylamino)-1-(4-hydroxyphenyl)ethanone Hcl

    2.3 Create Date
    2014-07-08
    3 Chemical and Physical Properties
    Molecular Weight 335.8 g/mol
    Molecular Formula C18H22ClNO3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass335.1288213 g/mol
    Monoisotopic Mass335.1288213 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity331
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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