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2D Structure
Also known as: Isomethepdrine chloride, 6168-86-1, Isometheptene hcl, (1,5-dimethylhex-4-enyl)methylammonium chloride, 2-methylaminoisooctane hydrochloride, Nsc-13066
Molecular Formula
C9H20ClN
Molecular Weight
177.71  g/mol
InChI Key
AUERTJOCDMCUAL-UHFFFAOYSA-N
FDA UNII
9Z4CJC3O5F

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N,6-dimethylhept-5-en-2-amine;hydrochloride
2.1.2 InChI
InChI=1S/C9H19N.ClH/c1-8(2)6-5-7-9(3)10-4;/h6,9-10H,5,7H2,1-4H3;1H
2.1.3 InChI Key
AUERTJOCDMCUAL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(CCC=C(C)C)NC.Cl
2.2 Other Identifiers
2.2.1 UNII
9Z4CJC3O5F
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Isomethepdrine Chloride

2. 6168-86-1

3. Isometheptene Hcl

4. (1,5-dimethylhex-4-enyl)methylammonium Chloride

5. 2-methylaminoisooctane Hydrochloride

6. Nsc-13066

7. 5-hepten-2-amine, N,6-dimethyl-, Hydrochloride

8. 9z4cjc3o5f

9. 4-hexenylamine, N,1,5-trimethyl-, Hydrochloride

10. N,6-dimethylhept-5-en-2-amine;hydrochloride

11. N,1,5-trimethyl-4-hexenylamine Hydrochloride

12. Dimethylheptene Methylamine Hcl (isometheptene Hcl)

13. Einecs 228-211-5

14. Nsc 13066

15. Methylamino-methylheptene Hydrochloride

16. Unii-9z4cjc3o5f

17. Octin Hydrochloride

18. Ncgc00181139-01

19. Dsstox_cid_26869

20. Dsstox_rid_81976

21. Dsstox_gsid_46869

22. Schembl2820117

23. Chembl2105026

24. Dtxsid9046869

25. 15-ketoprostaglandinf2alpha

26. Nsc13066

27. Tox21_112745

28. Wln: 1y1&u3y1&m1 &gh

29. (2-methylamino)isooctane Hydrochloride

30. (methylamino)methylheptene Hydrochloride

31. Isometheptene Hydrochloride [mi]

32. (+/-)-isometheptene Hydrochloride

33. Cas-6168-86-1

34. Isometheptene Hydrochloride [mart.]

35. Isometheptene Hydrochloride [who-dd]

36. Isometheptene Hydrochloride, (+/-)-

37. 4-hexenylamine,1,5-trimethyl-, Hydrochloride

38. 5-hepten-2-amine,6-dimethyl-, Hydrochloride

39. (1,5-dimethylhex-4-enyl)methylammoniumchloride

40. Q27273404

41. 5-hepten-2-amine, N,6-dimethyl-, Hydrochloride (1:1)

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 177.71 g/mol
Molecular Formula C9H20ClN
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area12
Heavy Atom Count11
Formal Charge0
Complexity101
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2