CAS 124936-74-9

Chemistry

Chemistry

Also known as: 124936-74-9, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol, 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol, Tolterodine (racemate), 2,3-bis(1-methylethyl)amino-1-phenylpropyl-4-methylphenol, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol monohydrobromide

Molecular Formula

C₂₂H₃₁NO

Molecular Weight

325.5 g/mol

InChI Key

OOGJQPCLVADCPB-UHFFFAOYSA-N

1 2D Structure

CAS 124936-74-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

2.1.2 InChI

InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3

2.1.3 InChI Key

OOGJQPCLVADCPB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 124936-74-9

2. 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol

3. 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

4. Tolterodine (racemate)

5. 2,3-bis(1-methylethyl)amino-1-phenylpropyl-4-methylphenol

6. 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenol Monohydrobromide

7. (r)-(+)-tolterodine;(+)-tolterodine;(r)-tolterodine;pnu-200583

8. Phenol, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-methyl-

9. Pnu-200583 Racemate; Pnu 200583 Racemate; Pnu200583 Racemate; (+/-)-tolterodine; Racemic Tolterodine

10. 2-[3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol

11. 2-{3-[di(propan-2-yl)amino]-1-phenylpropyl}-4-methylphenol

12. S-tolterodine

13. Spectrum_001634

14. Spectrum2_000526

15. Spectrum3_001003

16. Spectrum4_001131

17. Spectrum5_001502

18. Bspbio_002725

19. Kbiogr_001641

20. Kbioss_002114

21. Schembl580446

22. Spbio_000511

23. Chembl319757

24. Kbio2_002114

25. Kbio2_004682

26. Kbio2_007250

27. Kbio3_001945

28. Dtxsid70861286

29. Hms3373n19

30. Bcp11956

31. Bcp24952

32. Stl455112

33. Akos016002007

34. Sb83213

35. Ncgc00178506-01

36. Sbi-0206790.p001

37. Ft-0602008

38. Ft-0602571

39. Ft-0675276

40. 36b749

41. L000756

42. J-005183

43. 2-[3-(dipropan-2-ylamino)-1-phenylpropyl]-4-methylphenol

44. 3-(2-hydroxy-5-methylphenyl)-n,n-diisopropyl-3-phenylpropylamine

45. N,n-diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl Amine

46. N,n-diisopropyl-3-(2-hydroxy-5-methylphenyl)-3-phenylpropylamine

47. (r)-(+)-tolterodine; (+)-tolterodine; (r)-tolterodine; Pnu-200583;pha-686464b

2.3 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₁NO
Molecular Weight	325.5 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	325.240564612 g/mol
Monoisotopic Mass	325.240564612 g/mol
Topological Polar Surface Area	23.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	340
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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