1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(1S)-1-aminoethyl]phenol

2.1.2 InChI

InChI=1S/C8H11NO/c1-6(9)7-3-2-4-8(10)5-7/h2-6,10H,9H2,1H3/t6-/m0/s1

2.1.3 InChI Key

WFRNDUQAIZJRPZ-LURJTMIESA-N

2.1.4 Canonical SMILES

CC(C1=CC(=CC=C1)O)N

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 123982-81-0

2. 3-[(1s)-1-aminoethyl]phenol

3. (s)-3-(1-amino-ethyl)-phenol

4. Phenol, 3-[(1s)-1-aminoethyl]-

5. Phenol,3-[(1s)-1-aminoethyl]-

6. 3-[(s)-1-aminoethyl]phenol

7. Schembl43452

8. (s)-3-(1-aminoethyl)-phenol

9. Cs-b0172

10. Zinc11920645

11. Akos010401601

12. Cs-13975

13. En300-89249

14. N13189

15. A933325

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁NO
Molecular Weight	137.18 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	137.084063974 g/mol
Monoisotopic Mass	137.084063974 g/mol
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
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 123982-81-0