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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 1307233-93-7, Hexyl n-[amino-(4-aminophenyl)methylidene]carbamate;hydrochloride, Hexyl (amino(4-aminophenyl)methylene)carbamate hydrochloride, Hexyl ((4-aminophenyl)(imino)methyl)carbamate hydrochloride
    Molecular Formula
    C14H22ClN3O2
    Molecular Weight
    299.79  g/mol
    InChI Key
    YEHXBSOVEPWPSD-UHFFFAOYSA-N
    CAS 1307233-93-7
    1 2D Structure

    CAS 1307233-93-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    hexyl N-[amino-(4-aminophenyl)methylidene]carbamate;hydrochloride
    2.1.2 InChI
    InChI=1S/C14H21N3O2.ClH/c1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11;/h6-9H,2-5,10,15H2,1H3,(H2,16,17,18);1H
    2.1.3 InChI Key
    YEHXBSOVEPWPSD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCOC(=O)N=C(C1=CC=C(C=C1)N)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1307233-93-7

    2. Hexyl N-[amino-(4-aminophenyl)methylidene]carbamate;hydrochloride

    3. Hexyl (amino(4-aminophenyl)methylene)carbamate Hydrochloride

    4. Hexyl ((4-aminophenyl)(imino)methyl)carbamate Hydrochloride

    2.3 Create Date
    2015-11-07
    3 Chemical and Physical Properties
    Molecular Weight 299.79 g/mol
    Molecular Formula C14H22ClN3O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area90.7
    Heavy Atom Count20
    Formal Charge0
    Complexity297
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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