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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 495-42-1, (1r)-2-(methylamino)-1-phenylethanol, (1r)-2-(methylamino)-1-phenylethan-1-ol, Aih8flv35k, Halostachin, Unii-aih8flv35k

Molecular Formula

C₉H₁₃NO

Molecular Weight

151.21 g/mol

InChI Key

ZCTYHONEGJTYQV-VIFPVBQESA-N

FDA UNII

AIH8FLV35K

1 2D Structure

Halostachine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-2-(methylamino)-1-phenylethanol

2.1.2 InChI

InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/t9-/m0/s1

2.1.3 InChI Key

ZCTYHONEGJTYQV-VIFPVBQESA-N

2.1.4 Canonical SMILES

CNCC(C1=CC=CC=C1)O

2.1.5 Isomeric SMILES

CNC[C@@H](C1=CC=CC=C1)O

2.2 Other Identifiers

2.2.1 UNII

AIH8FLV35K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 495-42-1

2. (1r)-2-(methylamino)-1-phenylethanol

3. (1r)-2-(methylamino)-1-phenylethan-1-ol

4. Aih8flv35k

5. Halostachin

6. Unii-aih8flv35k

7. Halostachine [mi]

8. Halostachine, (-)-

9. Schembl932123

10. Benzenemethanol, Alpha-((methylamino)methyl)-, (r)-

11. (r)-(-)-halostachine

12. Chembl1160736

13. Niosh/do9650000

14. Dtxsid00879576

15. Chebi:167510

16. Zinc393338

17. (r)-2-methylamino-1-phenylethanol

18. (r)-2-(methylamino)-1-phenylethanol

19. Akos030584896

20. D-1-phenyl-1-oxy-2-(methylamino)-aethan

21. (-)-phenyl(methylaminomethyl)carbinol

22. Do96500000

23. (+)-alpha-((methylamino)methyl)benzyl Alcohol

24. Benzenemethanol, Alpha-((methylamino)methyl)-, D-

25. (-)-1-hydroxy-1-phenyl-2-methylaminoethane

26. D-1-phenyl-1-oxy-2-(methylamino)-aethan [german]

27. Q5643464

28. (-)-.alpha.-(methylaminomethyl)benzyl Alcohol

29. Benzyl Alcohol, Alpha-((methylamino)methyl)-, (+)-

30. F1909-1619

31. Benzenemethanol, .alpha.-((methylamino)methyl)-, (.alpha.r)-

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₃NO
Molecular Weight	151.21 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	151.099714038 g/mol
Monoisotopic Mass	151.099714038 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	99.7
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