149182-72-9

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2 End Use APIs
3 Related Intermediates

Chemistry

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Also known as: 149182-72-9, (s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (3s)-n-(tert-butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, (3~{s})-~{n}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, Ticc

Molecular Formula

C₁₄H₂₀N₂O

Molecular Weight

232.32 g/mol

InChI Key

DMJXRYSGXCLCFP-LBPRGKRZSA-N

1 2D Structure

149182-72-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

2.1.2 InChI

InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

2.1.3 InChI Key

DMJXRYSGXCLCFP-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CC(C)(C)NC(=O)C1CC2=CC=CC=C2CN1

2.1.5 Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1CC2=CC=CC=C2CN1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149182-72-9

2. (s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

3. (3s)-n-(tert-butyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

4. (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

5. (3~{s})-~{n}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

6. Ticc

7. Dmjxrysgxclcfp-lbprgkrzsa-n

8. (s)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

9. (3s)-n-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

10. Ec 414-600-9

11. Schembl6477827

12. Chembl4538578

13. (s)-1,2,3,4-tetrahydroisoquinoline-3-n-tert-butylcarboxamide

14. Hms1668e11

15. Mfcd01313227

16. Akos016842499

17. Am84452

18. Ccg-245774

19. Ac-22276

20. As-80849

21. Pd144479

22. D95908

23. En300-5571910

24. A808858

25. J-008561

26. Brd-k19171178-001-01-7

27. Q27456537

28. (s)-n-(t-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

29. N-t-butyl-1,2,3,4-tetrahydro-3(s)-isoquinoline-carboxamide

30. (3s)-1,2,3,4-tetrahydroisoquinoline-3-(n-tert-butylcarboxamide)

31. (s)-(-)-n-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide, 98%

32. 6s4

2.3 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀N₂O
Molecular Weight	232.32 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	41.1
Heavy Atom Count	17
Formal Charge	0
Complexity	282
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1