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    CAS 13636-02-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13636-02-7, 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol, 3-(dimethylamino)-1-(thiophen-2yl)propan1-ol, Duloxetine impurity 16, 3-(n,n-dimethylamino)-1-(2-thienyl)propan-1-ol, 3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol
    Molecular Formula
    C9H15NOS
    Molecular Weight
    185.29  g/mol
    InChI Key
    XWCNSHMHUZCRLN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol
    2.1.2 InChI
    InChI=1S/C9H15NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-4,7-8,11H,5-6H2,1-2H3
    2.1.3 InChI Key
    XWCNSHMHUZCRLN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)CCC(C1=CC=CS1)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 13636-02-7

    2. 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol

    3. 3-(dimethylamino)-1-(thiophen-2yl)propan1-ol

    4. Duloxetine Impurity 16

    5. 3-(n,n-dimethylamino)-1-(2-thienyl)propan-1-ol

    6. 3-(dimethylamino)-1-thiophen-2-ylpropan-1-ol

    7. Mfcd09701963

    8. 3-(dimethylamino)-1-(2-thienyl) Propan-1-ol

    9. (s)-(-)-n,n-dimethyl-3-hydroxy-3-(2-thienyl)propylamine

    10. Duloxetine Impurity 17;(s)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol

    11. Mfcd07782107

    12. 3-dimethylamino-1-thiophen-2-yl-propan-1-ol

    13. Ec 603-957-8

    14. Schembl4156

    15. 2-[3-(dimethylamino)-1-hydroxypropyl]thiophene

    16. N,n-dimethyl-3-(2-thienyl)-3-hydroxypropanamine

    17. N,n-dimethyl-3-hydroxy-3-(2-thienyl)propanamine

    18. Dtxsid50468979

    19. Amy22764

    20. Bcp07744

    21. Bcp12352

    22. Akos005067927

    23. Ac-4588

    24. Pb12476

    25. Sb47871

    26. As-31806

    27. Sy014457

    28. Sy067180

    29. 3-dimethylamino-1-(2-thienyl)-1-propanol

    30. 3-dimethylamino-1-(2-thienyl)propan-1-ol

    31. Db-021715

    32. Db-030875

    33. Db-049785

    34. Cs-0001963

    35. D4009

    36. Ft-0603778

    37. Ft-0603779

    38. Ft-0654046

    39. 3-dimethylamino-1-(thiophen-2-yl)-1-propanol

    40. 1-hydroxy-1-(2-thienyl)-3-dimethylaminopropane

    41. 636d027

    42. N,n-dimethyl-3-hydroxy-3-(2-thienyl)propylamine

    43. S-n,n-dimethyl-3-hydroxy-(2-thienol)propanamine

    44. 3-(dimethylamino)-1-(thiophen-2-yl) Propan-1-ol

    45. Alpha-[2-(dimethylamino)ethyl]-2-thiophene Methanol

    46. J-510867

    47. J-510871

    48. 2-thiophenemethanol, Alpha-[2-(dimethylamino)ethyl]-

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 185.29 g/mol
    Molecular Formula C9H15NOS
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass185.08743528 g/mol
    Monoisotopic Mass185.08743528 g/mol
    Topological Polar Surface Area51.7 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity130
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1