MolPort-001-792-731

Synopsis, Chemistry

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Also known as: 1446-61-3, (+)-dehydroabietylamine, Leelamine, Dehydroabiethylamine, ((1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine, Amine d

Molecular Formula

C₂₀H₃₁N

Molecular Weight

285.5 g/mol

InChI Key

JVVXZOOGOGPDRZ-SLFFLAALSA-N

FDA UNII

33289O147P

1 2D Structure

MolPort-001-792-731

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine

2.1.2 InChI

InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1

2.1.3 InChI Key

JVVXZOOGOGPDRZ-SLFFLAALSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN)C

2.1.5 Isomeric SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C

2.2 Other Identifiers

2.2.1 UNII

33289O147P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Leelamine

2.3.2 Depositor-Supplied Synonyms

1. 1446-61-3

2. (+)-dehydroabietylamine

3. Leelamine

4. Dehydroabiethylamine

5. ((1r,4as,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine

6. Amine D

7. Chembl70488

8. Nsc-2955

9. 33289o147p

10. 1-phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1r,4as,10ar)-

11. Caswell No. 276

12. Podocarpa-8,11,13-trien-15-amine, 13-isopropyl-

13. Lylamine

14. Hsdb 5665

15. Unii-33289o147p

16. Einecs 215-899-7

17. Epa Pesticide Chemical Code 004206

18. Brn 3084620

19. 13-isopropylpodocarpa-8,11,13-trien-15-amine

20. Schembl27863

21. Dehydroabietylamine (>80%)

22. 4-12-00-03005 (beilstein Handbook Reference)

23. Mls002207102

24. Dtxsid2041834

25. Chebi:93086

26. Dehydroabietylamine [hsdb]

27. Nsc2955

28. (+)-dehydroabietylamine; >95%

29. Nsc 2955

30. Zinc3860856

31. Bdbm50217007

32. Akos015914070

33. Cs-w005629

34. Hy-w005629

35. 1-phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1r-(1alpha,4abeta,10aalpha))-

36. Ds-18554

37. Smr001306713

38. D1180

39. D1588

40. (+)-dehydroabietylamine, Technical Grade, 60%

41. Podocarpa-8,13-trien-15-amine, 13-isopropyl-

42. A884771

43. W-108153

44. Brd-k62289640-003-01-9

45. Q15409408

46. 1-phenanthrenemethanamine 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-,(1r,4as,10ar)-

47. 1-phenanthrenemethanamine,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1r-(1.alpha.,4a.beta.,10a.alpha.)]-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₁N
Molecular Weight	285.5 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	285.245649993 g/mol
Monoisotopic Mass	285.245649993 g/mol
Topological Polar Surface Area	26 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	376
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1