3-[2-(ethylamino)-1-hydroxyethyl]phenol

• ChemBase ID: 130299
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: OC(CNCC)c1cc(O)ccc1
• Canonical SMILES: CCNCC(c1cccc(c1)O)O
• InChI: InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
• InChIKey: SQVIAVUSQAWMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylamino)-1-hydroxyethyl]phenol
• IUPAC Traditional name: thomasin
• Synonyms: (2-ethylamino-1-(3'-hydroxy-phenyl)ethanol; Etilefrine

Database IDs

• CAS Number: 709-55-7
• PubChem SID: 162224578
• PubChem CID: 3306
• ATC CODE: C01CA01
• CHEMBL: 86882
• Chemspider ID: 3190
• KEGG ID: D07931
• Unique Ingredient Identifier: ZB6F8MY53V
• Wikipedia Title: Etilefrine

CALCULATED PROPERTIES

• Acid pKa: 9.104648
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.20785
• LogD (pH = 7.4): -1.0651305
• Log P: 0.232892
• Molar Refractivity: 51.998 cm^3
• Polarizability: 20.436346 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true