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Also known as: 625120-81-2, 3-(n-methylpentylamino)propionic acid hydrochloride, Ibanic acid hydrochloride, 3-(n-methylpentylamino)propionic acid hcl, 3-[methyl(pentyl)amino]propanoic acid hydrochloride, 3-[methyl(pentyl)amino]propanoic acid;hydrochloride

Molecular Formula

C₉H₂₀ClNO₂

Molecular Weight

209.71 g/mol

InChI Key

YDWXRULMHQZBEX-UHFFFAOYSA-N

FDA UNII

E7FT72BUU1

1 2D Structure

625120-81-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[methyl(pentyl)amino]propanoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C9H19NO2.ClH/c1-3-4-5-7-10(2)8-6-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H

2.1.3 InChI Key

YDWXRULMHQZBEX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCN(C)CCC(=O)O.Cl

2.2 Other Identifiers

2.2.1 UNII

E7FT72BUU1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 625120-81-2

2. 3-(n-methylpentylamino)propionic Acid Hydrochloride

3. Ibanic Acid Hydrochloride

4. 3-(n-methylpentylamino)propionic Acid Hcl

5. 3-[methyl(pentyl)amino]propanoic Acid Hydrochloride

6. 3-[methyl(pentyl)amino]propanoic Acid;hydrochloride

7. E7ft72buu1

8. 3-(n-methylpentylamino)propionic Acid, Hcl

9. Mfcd08275216

10. Ibandronate Intermediate

11. Unii-e7ft72buu1

12. 3-(n-methylpentylamino)propionicacidhydrochloride

13. Ibandronic Acid Impurity Hcl

14. Schembl369126

15. Ibandronate Related Compound A

16. 3-(n-methyl-n-pentylamino)propionic Acid Hydrochloride

17. Dtxsid20587383

18. Bcp13803

19. Akos015900387

20. Ac-25861

21. As-15812

22. Ibandronic Acid Related Compound A [usp]

23. Sy104810

24. 3-(methyl(pentyl)amino)propanoic Acid Hcl

25. N-methyl-n-pentyl-beta-alaninehydrochloride

26. 3-(n-methylpentylamino) Propionic Acid Hcl

27. Cs-0152136

28. Ft-0648280

29. Ft-0672086

30. Ibandronic Acid Related Compound A [usp-rs]

31. N-methyl-n-pentyl-beta-alanine Hydrochloride

32. B-alanine, N-methyl-n-pentyl-, Hydrochloride

33. D81790

34. Ibandronate Related Compound A [usp-rs]

35. 120m812

36. J-510919

37. 3-(n-methyl-n-pentylamino)propanoic Acid Hydrochloride

38. Beta-alanine, N-methyl-n-pentyl-, Hydrochloride (1:1)

39. Ibandronic Acid Related Compound A [usp Impurity]

40. N-methyl-n-pentyl-beta-alanine--hydrogen Chloride (1/1)

41. .beta.-alanine, N-methyl-n-pentyl-, Hydrochloride (1:1)

2.4 Create Date

2007-09-10

3 Chemical and Physical Properties

Molecular Formula	C₉H₂₀ClNO₂
Molecular Weight	209.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	209.1182566 g/mol
Monoisotopic Mass	209.1182566 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	126
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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