CAS 223673-34-5

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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

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 Formula	C₁₆H₁₈N₂O₃
Molecular Weight	286.33 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	286.13174244 g/mol
Monoisotopic Mass	286.13174244 g/mol
Topological Polar Surface Area	78.1 Å²
Heavy Atom Count	21
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	1