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Also known as: 223673-34-5, (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol, S5wn6rqz9b, (r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol, (alphar)-alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]benzenemethanol, (r)-2-(4-nitrophenethylamino)-1-phenylethanol
Molecular Formula
C16H18N2O3
Molecular Weight
286.33  g/mol
InChI Key
GXTZAIGFWQRDSQ-INIZCTEOSA-N
FDA UNII
S5WN6RQZ9B

CAS 223673-34-5
1 2D Structure

CAS 223673-34-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethanol
2.1.2 InChI
InChI=1S/C16H18N2O3/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/t16-/m0/s1
2.1.3 InChI Key
GXTZAIGFWQRDSQ-INIZCTEOSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)[N+](=O)[O-])O
2.2 Other Identifiers
2.2.1 UNII
S5WN6RQZ9B
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 223673-34-5

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

3. S5wn6rqz9b

4. (r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol

5. (alphar)-alpha-[[[2-(4-nitrophenyl)ethyl]amino]methyl]benzenemethanol

6. (r)-2-(4-nitrophenethylamino)-1-phenylethanol

7. (1r)-2-((2-(4-nitrophenyl)ethyl)amino)-1-phenylethanol

8. (1r)-2-[[2-(4-nitrophenyl)ethyl]amino]-1-phenylethanol

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

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

11. Unii-s5wn6rqz9b

12. Schembl6623043

13. Dtxsid00673056

14. Bcp17245

15. Mfcd26407509

16. Zinc35677774

17. Akos022173061

18. Ds-7158

19. Ac-26410

20. Cs-0156603

21. A50818

22. (1r)-2-(4-nitrophenethylamino)-1-phenylethanol

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

24. A910600

25. (1r)-2-((4-nitrophenethyl)amino)-1-phenylethan-1-ol

26. (1r)-2-[2-(4-nitrophenyl)ethylamino]-1-phenylethano

27. (r)-1-phenyl-2-[[2-(4-nitrophenyl)ethyl]amino]ethanol

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

29. 2-[[2-(4-nitrophenyl)-ethyl]amino]-1-phenylethanol, (r)-

2.4 Create Date
2010-07-06
3 Chemical and Physical Properties
Molecular Weight 286.33 g/mol
Molecular Formula C16H18N2O3
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass286.13174244 g/mol
Monoisotopic Mass286.13174244 g/mol
Topological Polar Surface Area78.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity305
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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