CAS 166943-39-1

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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, N-methyl-4-nitrophenethylamine hcl, N-methyl-[2-(4-nitro-phenyl)-ethyl]-amine hydrochloride

Molecular Formula

C₉H₁₃ClN₂O₂

Molecular Weight

216.66 g/mol

InChI Key

VGJDSNZOPPZCTB-UHFFFAOYSA-N

1 2D Structure

CAS 166943-39-1

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. N-methyl-4-nitrophenethylamine Hcl

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

7. N-methyl-2-(4-nitrophenyl)ethanamine;hydrochloride

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

9. Mfcd00674535

10. Indomethacinfarnesil

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

12. Schembl3922824

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

14. Dtxsid40584899

15. Act11761

16. Bcp29811

17. Str04958

18. Akos015888237

19. Cs-w013164

20. N-methyl-4-nitrophenethylaminehydrochloride

21. Db-043670

22. Ft-0643600

23. A810797

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

25. J-010320

26. Benzeneethanamine, N-methyl-4-nitro-, Hydrochloride (1:1)

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

28. 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 Formula	C₉H₁₃ClN₂O₂
Molecular Weight	216.66 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	216.0665554 g/mol
Monoisotopic Mass	216.0665554 g/mol
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	160
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