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    BUILDING BLOCK

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    Chemistry

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    Also known as: Dtxsid80694668, Akos016003066, Bs-42344, 2-(3-nitrophenyl)-n,n-dipropyl-propanamide, A843817
    Molecular Formula
    C15H22N2O3
    Molecular Weight
    278.35  g/mol
    InChI Key
    WDAJSILZCVZHRZ-UHFFFAOYSA-N
    CAS 91374-22-0
    1 2D Structure

    CAS 91374-22-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3-nitrophenyl)-N,N-dipropylpropanamide
    2.1.2 InChI
    InChI=1S/C15H22N2O3/c1-4-9-16(10-5-2)15(18)12(3)13-7-6-8-14(11-13)17(19)20/h6-8,11-12H,4-5,9-10H2,1-3H3
    2.1.3 InChI Key
    WDAJSILZCVZHRZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCN(CCC)C(=O)C(C)C1=CC(=CC=C1)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid80694668

    2. Akos016003066

    3. Bs-42344

    4. 2-(3-nitrophenyl)-n,n-dipropyl-propanamide

    5. A843817

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 278.35 g/mol
    Molecular Formula C15H22N2O3
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass278.16304257 g/mol
    Monoisotopic Mass278.16304257 g/mol
    Topological Polar Surface Area66.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity322
    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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