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    Chemistry

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    Also known as: 1620097-06-4, (5r)-1-benzyl-5-methyl-1,4-diazepane, 1h-1,4-diazepine, hexahydro-5-methyl-1-(phenylmethyl)-, (5r)-, Mfcd29075976, Schembl17763473, Pqjukenlckchqx-gfccvegcsa-n
    Molecular Formula
    C13H20N2
    Molecular Weight
    204.31  g/mol
    InChI Key
    PQJUKENLCKCHQX-GFCCVEGCSA-N
    CAS 1620097-06-4
    1 2D Structure

    CAS 1620097-06-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5R)-1-benzyl-5-methyl-1,4-diazepane
    2.1.2 InChI
    InChI=1S/C13H20N2/c1-12-7-9-15(10-8-14-12)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3/t12-/m1/s1
    2.1.3 InChI Key
    PQJUKENLCKCHQX-GFCCVEGCSA-N
    2.1.4 Canonical SMILES
    CC1CCN(CCN1)CC2=CC=CC=C2
    2.1.5 Isomeric SMILES
    C[C@@H]1CCN(CCN1)CC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1620097-06-4

    2. (5r)-1-benzyl-5-methyl-1,4-diazepane

    3. 1h-1,4-diazepine, Hexahydro-5-methyl-1-(phenylmethyl)-, (5r)-

    4. Mfcd29075976

    5. Schembl17763473

    6. Pqjukenlckchqx-gfccvegcsa-n

    7. Amy34450

    8. Vpc09706

    9. Akos030524048

    10. Ds-19251

    11. Cs-0053139

    12. P17167

    13. A924444

    2.3 Create Date
    2011-05-20
    3 Chemical and Physical Properties
    Molecular Weight 204.31 g/mol
    Molecular Formula C13H20N2
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area15.3
    Heavy Atom Count15
    Formal Charge0
    Complexity175
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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