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    CAS 175591-22-7

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 175591-22-7, Benzenepropanamine, gamma-ethyl-3-methoxy-n,n,beta-trimethyl-, (betar,gammar)-, 8dwg2ghs0o, (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethyl-pentanamine, (2r,3r)-3(3-methoxyphenyl)-n,n,2-trimethyl pentane-1-amine, 3(3-methoxyphenyl)-n,n,2-trimethyl pentane-1-amine, (2r,3r)-
    Molecular Formula
    C15H25NO
    Molecular Weight
    235.36  g/mol
    InChI Key
    JKVBTSJLQLSTHJ-SWLSCSKDSA-N
    FDA UNII
    8DWG2GHS0O
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
    2.1.2 InChI
    InChI=1S/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/t12-,15+/m0/s1
    2.1.3 InChI Key
    JKVBTSJLQLSTHJ-SWLSCSKDSA-N
    2.1.4 Canonical SMILES
    CCC(C1=CC(=CC=C1)OC)C(C)CN(C)C
    2.1.5 Isomeric SMILES
    CC[C@@H](C1=CC(=CC=C1)OC)[C@@H](C)CN(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    8DWG2GHS0O
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 175591-22-7

    2. Benzenepropanamine, Gamma-ethyl-3-methoxy-n,n,beta-trimethyl-, (betar,gammar)-

    3. 8dwg2ghs0o

    4. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethyl-pentanamine

    5. (2r,3r)-3(3-methoxyphenyl)-n,n,2-trimethyl Pentane-1-amine

    6. 3(3-methoxyphenyl)-n,n,2-trimethyl Pentane-1-amine, (2r,3r)-

    7. 809282-13-1

    8. (betar,gammar)-gamma-ethyl-3-methoxy-n,n,beta-trimethylbenzenepropanamine

    9. Unii-8dwg2ghs0o

    10. Schembl269429

    11. Dtxsid70170002

    12. Cs-m0019

    13. Mfcd16039221

    14. Zinc34428740

    15. Akos015901620

    16. Ac-25872

    17. As-40717

    18. 591b227

    19. A852285

    20. J-501794

    21. Q27270237

    22. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentanamine

    23. (r,r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine

    24. (2r,3r)-[3-(3-methoxy-phenyl)-2-methyl-pentyl]-dimethylamine

    25. (-)-(2r,3r)-[3-(3-methoxyphenyl)-2-methylpentyl]-dimethylamine

    26. (betar,gammar)-gamma-ethyl-n,n,beta-trimethyl-3-methoxybenzenepropanamine

    27. Benzenepropanamine, .gamma.-ethyl-3-methoxy-n,n,.beta.-trimethyl-, (.beta.r,.gamma.r)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 235.36 g/mol
    Molecular Formula C15H25NO
    XLogP33.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count6
    Exact Mass235.193614421 g/mol
    Monoisotopic Mass235.193614421 g/mol
    Topological Polar Surface Area12.5 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity205
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1