1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-3-(methylamino)-1-phenylpropan-1-ol

2.1.2 InChI

InChI=1S/C10H15NO/c1-11-8-7-10(12)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3/t10-/m0/s1

2.1.3 InChI Key

XXSDCGNHLFVSET-JTQLQIEISA-N

2.1.4 Canonical SMILES

CNCCC(C1=CC=CC=C1)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114133-37-8

2. (s)-3-(methylamino)-1-phenylpropanol

3. (1s)-3-(methylamino)-1-phenylpropan-1-ol

4. Benzenemethanol, Alpha-[2-(methylamino)ethyl]-, (alphas)-

5. (s)-3-methylamino-1-phenyl-propan-1-ol

6. Starbld0018320

7. Schembl1199711

8. Zinc4977394

9. Akos025393597

10. Ac-5329

11. (s)-3-methylamino-1-phenyl-1-propanol

12. Ts-00134

13. (s)-1-phenyl-3-(methylamino)-1-propanol

14. Db-001144

15. E89075

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅NO
Molecular Weight	165.23 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	165.115364102 g/mol
Monoisotopic Mass	165.115364102 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	110
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

CAS 114133-37-8