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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

CAS 866783-13-3
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 Weight 243.73 g/mol
Molecular Formula C12H18ClNO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass243.1026065 g/mol
Monoisotopic Mass243.1026065 g/mol
Topological Polar Surface Area30.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity210
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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