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Overview of CAS 166943-39-1

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4CH-021659
PharmaCompass
4CH-021659
Also known as: 166943-39-1, N-methyl-2-(4-nitrophenyl)ethanamine hydrochloride, N-methyl-2-(4-nitrophenyl)ethylamine hydrochloride, N-methyl-4-nitrophenethylamine hcl, Methyl-[2-(4-nitro-phenyl)-ethyl]-amine hydrochloride, Ak-63611
Molecular Formula
C9H13ClN2O2
Molecular Weight
216.665  g/mol
InChI Key
VGJDSNZOPPZCTB-UHFFFAOYSA-N

1 2D Structure

4CH-021659

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-methyl-2-(4-nitrophenyl)ethanamine;hydrochloride
2.1.2 InChI
InChI=1S/C9H12N2O2.ClH/c1-10-7-6-8-2-4-9(5-3-8)11(12)13;/h2-5,10H,6-7H2,1H3;1H
2.1.3 InChI Key
VGJDSNZOPPZCTB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CNCCC1=CC=C(C=C1)[N+](=O)[O-].Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 166943-39-1

2. N-methyl-2-(4-nitrophenyl)ethanamine Hydrochloride

3. N-methyl-2-(4-nitrophenyl)ethylamine Hydrochloride

4. N-methyl-4-nitrophenethylamine Hcl

5. Methyl-[2-(4-nitro-phenyl)-ethyl]-amine Hydrochloride

6. Ak-63611

7. Methyl[2-(4-nitrophenyl)ethyl]amine Hydrochloride

8. N-methyl-[2-(4-nitro-phenyl)-ethyl]-amine Hydrochloride

9. Aurora Ka-7763

10. Acmc-1c6f0

11. Schembl3922824

12. Ctk8c0020

13. Dtxsid40584899

14. Molport-003-938-577

15. Vgjdsnzoppzctb-uhfffaoysa-n

16. Act11761

17. Anw-63892

18. Mfcd00674535

19. Sbb063208

20. Akos015888237

21. Ne62866

22. Rtx-012502

23. Tra0169660

24. Vz33348

25. Ks-000000d1

26. An-30984

27. Cc-32941

28. Or005011

29. Sc-25977

30. N-methyl-4-nitrophenethylaminehydrochloride

31. Ab0005381

32. Ax8006902

33. Db-043670

34. Kb-125346

35. 4ch-021659

36. Ft-0643600

37. St24048634

38. N-methyl-2-(4-nitrophenyl)ethamine Hydrochloride

39. A810797

40. C-11731

41. N-methyl-2-(4-nitrophenyl)ethylaminehydrochloride

42. N-methyl2-(4-nitrophenyl)ethylamine Hydrochloride

43. I01-0862

44. J-010320

45. N-methyl-2-(4-nitrophenyl)ethan-1-amine Hydrochloride

46. Benzeneethanamine, N-methyl-4-nitro-, Monohydrochloride

47. N-methyl-4-nitrophenethylamine Hydrochloride, >=99.0% (hplc)

48. N-methyl-2-(4-nitrophenyl)ethan-1-amine--hydrogen Chloride (1/1)

2.3 Create Date
2007-07-16
3 Chemical and Physical Properties
Molecular Weight 216.665 g/mol
Molecular Formula C9H13ClN2O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass216.067 g/mol
Monoisotopic Mass216.067 g/mol
Topological Polar Surface Area57.8 A^2
Heavy Atom Count14
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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