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    CAS 29144-31-8

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    CAS 29144-31-8
    Also known as: 51773-23-0, Einecs 249-471-6, Schembl8477000, Dtxsid40951749, (s)-3,4,5,6,7,8-hexahydro-1-((4-methoxyphenyl)methyl)(1h)-isoquinoline-2-carbaldehyde, Sb37456
    Molecular Formula
    C18H23NO2
    Molecular Weight
    285.4  g/mol
    InChI Key
    XSOPBBOEINVWML-UHFFFAOYSA-N
    1 2D Structure

    CAS 29144-31-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
    2.1.2 InChI
    InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3
    2.1.3 InChI Key
    XSOPBBOEINVWML-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 51773-23-0

    2. Einecs 249-471-6

    3. Schembl8477000

    4. Dtxsid40951749

    5. (s)-3,4,5,6,7,8-hexahydro-1-((4-methoxyphenyl)methyl)(1h)-isoquinoline-2-carbaldehyde

    6. Sb37456

    7. (r)-1-(4-methoxy-benzyl)-3,4,5,6,7,8-hexahydro-1h-isoquinoline-2-carbaldehyde

    8. 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1h-isoquinoline-2-carbaldehyde

    9. 63477-91-8

    10. Ft-0668851

    11. (+)-1-(p-methoxybenzyl)-2-formyl-1,2,3,4,5,6,7,8-octahydroisoquinoline

    12. 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline-2(1h)-carbaldehyde

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 285.4 g/mol
    Molecular Formula C18H23NO2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass285.172878976 g/mol
    Monoisotopic Mass285.172878976 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity396
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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