CAS 521284-21-9

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Also known as: 521284-21-9, 345jw7xby4, (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride, Mfcd26407510, (r)-2-((2-(4-nitrophenyl)-ethyl)amino)-1-phenylethanol monohydrochloride, (r)-2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol monohydrochloride

Molecular Formula

C₁₆H₁₉ClN₂O₃

Molecular Weight

322.78 g/mol

InChI Key

LUAUJCGKCGBAKA-NTISSMGPSA-N

FDA UNII

345JW7XBY4

1 2D Structure

CAS 521284-21-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride

2.1.2 InChI

InChI=1S/C16H18N2O3.ClH/c19-16(14-4-2-1-3-5-14)12-17-11-10-13-6-8-15(9-7-13)18(20)21;/h1-9,16-17,19H,10-12H2;1H/t16-;/m0./s1

2.1.3 InChI Key

LUAUJCGKCGBAKA-NTISSMGPSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)[N+](=O)[O-])O.Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O.Cl

2.2 Other Identifiers

2.2.1 UNII

345JW7XBY4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 521284-21-9

2. 345jw7xby4

3. (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol;hydrochloride

4. Mfcd26407510

5. (r)-2-((2-(4-nitrophenyl)-ethyl)amino)-1-phenylethanol Monohydrochloride

6. (r)-2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol Monohydrochloride

7. (r)-alpha-[[(4-nitrophenethyl)amino]methyl]benzyl Alcohol Hydrochloride

8. 2-((2-(4-nitrophenyl)-ethyl)amino)-1-phenylethanol Monohydrochloride, (r)-

9. 2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol Monohydrochloride, (r)-

10. Benzenemethanol, Alpha-(((2-(4-nitrophenyl)ethyl)amino)methyl)-, Hydrochloride (1:1), (alphar)-

11. Benzenemethanol, Alpha-(((2-(4-nitrophenyl)ethyl)amino)methyl)-, Monohydrochloride, (alphar)-

12. Benzenemethanol, Alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, Hydrochloride (1:1), (alphar)-

13. Benzenemethanol, Alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, Monohydrochloride, (alphar)-

14. Unii-345jw7xby4

15. Schembl1405434

16. Dtxsid20736218

17. Akos022171673

18. Ds-5837

19. Ac-26411

20. Cs-0020476

21. A50817

22. (r)-2-((4-nitrophenethyl)amino)-1-phenylethanol Hcl

23. (r)-2-(4-nitrophenethylamino)-1-phenylethanol Hcl

24. (r)-2-((4-nitrophenethyl)amino)-1-phenylethanolhydrochloride

25. (r)-2-(4-nitrophenethylamino)-1-phenylethanol Hydrochloride

26. (r)-2-[[2-(4-nitrophenyl)ethyl]amino]-1-phenylethanol Hydrochloride

27. (r)-2-[[2-(4-nitrophenyl)ethyl]amino]-1-phenylethanol Monohydrochloride

28. (1r)-2-{[2-(4-nitrophenyl)ethyl]amino}-1-phenylethan-1-ol--hydrogen Chloride (1/1)

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₉ClN₂O₃
Molecular Weight	322.78 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	322.1084202 g/mol
Monoisotopic Mass	322.1084202 g/mol
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	305
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2