CAS 866783-13-3

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Also known as: 866783-13-3, Jf52qm9rub, (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutane hcl, 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-n-methylmethanamine;hydrochloride, (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane hydrochloride, (s)-n-((4,5-dimethoxybenzocyclobutan-1-yl)methyl)-n-methylamine hydrochloride

Molecular Formula

C₁₂H₁₈ClNO₂

Molecular Weight

243.73 g/mol

InChI Key

SWSAIQSQSDOONK-SBSPUUFOSA-N

FDA UNII

JF52QM9RUB

1 2D Structure

CAS 866783-13-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylmethanamine;hydrochloride

2.1.2 InChI

InChI=1S/C12H17NO2.ClH/c1-13-7-9-4-8-5-11(14-2)12(15-3)6-10(8)9;/h5-6,9,13H,4,7H2,1-3H3;1H/t9-;/m1./s1

2.1.3 InChI Key

SWSAIQSQSDOONK-SBSPUUFOSA-N

2.1.4 Canonical SMILES

CNCC1CC2=CC(=C(C=C12)OC)OC.Cl

2.1.5 Isomeric SMILES

CNC[C@H]1CC2=CC(=C(C=C12)OC)OC.Cl

2.2 Other Identifiers

2.2.1 UNII

JF52QM9RUB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 866783-13-3

2. Jf52qm9rub

3. (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutane Hcl

4. 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-n-methylmethanamine;hydrochloride

5. (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane Hydrochloride

6. (s)-n-((4,5-dimethoxybenzocyclobutan-1-yl)methyl)-n-methylamine Hydrochloride

7. (((7s)-3,4-dimethoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)methyl)(methyl)amine Hydrochloride

8. Bicyclo(4.2.0)octa-1,3,5-triene-7-methanamine, 3,4-dimethoxy-n-methyl-, Hydrochloride, (7s)-

9. (1s)-4,5-dimethoxy-1-((methylamino)methyl)benzocyclobutane Hcl

10. Ivabradine Impurity 17

11. Unii-jf52qm9rub

12. Schembl385259

13. Dtxsid20583027

14. Amy40530

15. Bcp10455

16. Mfcd13194843

17. Akos015907626

18. Ac-5503

19. As-72908

20. Cs-0151042

21. A20090

22. D70918

23. 783d133

24. J-500399

25. (1s)-4,5-dimethoxy-1- (methylaminomethyl)- Benzocyclobutane Hcl

26. (1s)-4,5-dimethoxy-1-[(methylamino)methyl]benzocyclobutanehydrochloride

27. (s)-n-[ Pound 4,5-dimethoxybenzocyclobut-1-yl Pound(c)methyl ]-n-methylamine Hydrochloride

28. (s)-n-[(4,5-dimethoxybenzocyclobut-1-yl)methyl ]-n-methylamine Hydrochloride

29. (s)-n-[(4,5-dimethoxybenzocyclobut-1-yl)methyl]-n-methylamine Hydrochloride

30. {[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}(methyl)amine Hydrochloride

31. 1-[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]-n-methylmethanamine Hydrochloride

32. 1-[(7s)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]-n-methylmethanamine--hydrogen Chloride (1/1)

2.4 Create Date

2007-06-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈ClNO₂
Molecular Weight	243.73 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	243.1026065 g/mol
Monoisotopic Mass	243.1026065 g/mol
Topological Polar Surface Area	30.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	210
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	2