(1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 127310
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: O[C@H](c1ccccc1)[C@@H](N(CC)C)C
• Canonical SMILES: CCN([C@H]([C@@H](c1ccccc1)O)C)C
• InChI: InChI=1S/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/t10-,12-/m0/s1
• InChIKey: IRVLBORJKFZWMI-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: (1R,2S)-2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
• Synonyms: Etafedrine

Database IDs

• CAS Number: 7681-79-0
• PubChem SID: 162221631
• PubChem CID: 94532; 10734
• Chemspider ID: 85308
• Unique Ingredient Identifier: 2Y6VQU63E8
• Wikipedia Title: Etafedrine

CALCULATED PROPERTIES

• Acid pKa: 13.881725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2071488
• LogD (pH = 7.4): 0.31598404
• Log P: 2.0576906
• Molar Refractivity: 59.7306 cm^3
• Polarizability: 23.545218 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true