CAS 51072-36-7

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Chemistry

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Also known as: 51072-36-7, 1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline, 30356-07-1, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline, 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline, 57849-23-7

Molecular Formula

C₁₇H₂₃NO

Molecular Weight

257.37 g/mol

InChI Key

NPEVCJZMQGZNET-UHFFFAOYSA-N

1 2D Structure

CAS 51072-36-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

2.1.2 InChI

InChI=1S/C17H23NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9,17-18H,2-5,10-12H2,1H3

2.1.3 InChI Key

NPEVCJZMQGZNET-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 51072-36-7

2. 1-(4-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

3. 30356-07-1

4. 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

5. 1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

6. 57849-23-7

7. 1-(4-methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline

8. Mfcd09833511

9. 1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

10. (s)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

11. Einecs 260-988-6

12. Einecs 250-144-5

13. Einecs 256-950-3

14. Schembl2064742

15. (r)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isochinolin

16. Dtxsid80952699

17. Bcp32697

18. Einecs 250-145-0

19. Ac8033

20. (+/-)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline

21. (1)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline

22. Sb36478

23. Sb37426

24. Cs-12621

25. Sy128009

26. Db-087268

27. Ft-0772561

28. A913422

29. W-111145

30. (+)-1-(p-methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

31. (r)-1-(4-methoxy-benzyl)-1,2,3,4,5,6,7,8-octahydro-isoquinoline

32. 1-[(4-methoxyphenyl)-methyl]-1,2,3,4,5,6,7,8-octahydro-isoquinoline

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃NO
Molecular Weight	257.37 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	257.177964357 g/mol
Monoisotopic Mass	257.177964357 g/mol
Topological Polar Surface Area	21.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	328
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