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    CAS 51072-36-7

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 51072-36-7, 1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline, 30356-07-1, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline, 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline, 57849-23-7
    Molecular Formula
    C17H23NO
    Molecular Weight
    257.37  g/mol
    InChI Key
    NPEVCJZMQGZNET-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
    2.1.2 InChI
    InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3
    2.1.3 InChI Key
    NPEVCJZMQGZNET-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 51072-36-7

    2. 1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

    3. 30356-07-1

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

    5. 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

    6. 57849-23-7

    7. 1-(4-methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline

    8. Mfcd09833511

    9. 1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

    10. (s)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

    11. Einecs 260-988-6

    12. Einecs 250-144-5

    13. Einecs 256-950-3

    14. Schembl2064742

    15. (r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isochinolin

    16. Dtxsid80952699

    17. Bcp32697

    18. Einecs 250-145-0

    19. Ac8033

    20. (+/-)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

    21. (1)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

    22. Sb36478

    23. Sb37426

    24. Cs-12621

    25. Sy128009

    26. Db-087268

    27. Ft-0772561

    28. A913422

    29. W-111145

    30. (+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

    31. (r)-1-(4-methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline

    32. 1-[(4-methoxyphenyl)-methyl]-1,2,3,4,5,6,7,8-octahydro-isoquinoline

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 257.37 g/mol
    Molecular Formula C17H23NO
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass257.177964357 g/mol
    Monoisotopic Mass257.177964357 g/mol
    Topological Polar Surface Area21.3 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity328
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1