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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 950596-58-4, 4-5-bis(2-methoxyethoxy)-2-aminobenzonitrile, Schembl482053, Benzonitrile, 2-amino-4,5-bis(2-methoxyethoxy)-, Dtxsid70635828, Mfcd16619377
    Molecular Formula
    C13H18N2O4
    Molecular Weight
    266.29  g/mol
    InChI Key
    XCXKYIJVCWFCLF-UHFFFAOYSA-N
    CAS 950596-58-4
    1 2D Structure

    CAS 950596-58-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-4,5-bis(2-methoxyethoxy)benzonitrile
    2.1.2 InChI
    InChI=1S/C13H18N2O4/c1-16-3-5-18-12-7-10(9-14)11(15)8-13(12)19-6-4-17-2/h7-8H,3-6,15H2,1-2H3
    2.1.3 InChI Key
    XCXKYIJVCWFCLF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COCCOC1=C(C=C(C(=C1)C#N)N)OCCOC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 950596-58-4

    2. 4-5-bis(2-methoxyethoxy)-2-aminobenzonitrile

    3. Schembl482053

    4. Benzonitrile, 2-amino-4,5-bis(2-methoxyethoxy)-

    5. Dtxsid70635828

    6. Mfcd16619377

    7. Zinc66331673

    8. Akos015895490

    9. Ds-18424

    10. Am20090608

    11. Cs-0150174

    12. Ft-0694095

    13. F19646

    14. 596a584

    15. J-514268

    2.3 Create Date
    2008-02-11
    3 Chemical and Physical Properties
    Molecular Weight 266.29 g/mol
    Molecular Formula C13H18N2O4
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count8
    Exact Mass266.12665706 g/mol
    Monoisotopic Mass266.12665706 g/mol
    Topological Polar Surface Area86.7 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity292
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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