1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(1S,2R)-1-hydroxy-2-(methylamino)propyl]phenol

2.1.2 InChI

InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m1/s1

2.1.3 InChI Key

OXFGTKPPFSCSMA-GMSGAONNSA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=C(C=C1)O)O)NC

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 365-26-4

2. 4-((1s,2r)-rel-1-hydroxy-2-(methylamino)propyl)phenol

3. (+/-)-hydroxyephedrine

4. 4-[(1s,2r)-1-hydroxy-2-(methylamino)propyl]phenol

5. Dtxsid1091557

6. Zinc56402

7. Akos016004580

8. 4-[(1s,2r)-1-hydroxy-2-methylaminopropyl]phenol

2.3 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅NO₂
Molecular Weight	181.23 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	181.110278721 g/mol
Monoisotopic Mass	181.110278721 g/mol
Topological Polar Surface Area	52.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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