2-{[(1S)-1-phenylethyl]amino}ethan-1-ol

• ChemBase ID: 271186
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1([C@@H](NCCO)C)ccccc1
• Canonical SMILES: OCCN[C@H](c1ccccc1)C
• InChI: InChI=1S/C10H15NO/c1-9(11-7-8-12)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-/m0/s1
• InChIKey: GXIWMXAAPLZOBY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S)-1-phenylethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(1S)-1-phenylethyl]amino}ethanol
• Synonyms: 2-{[(1S)-1-phenylethyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD01862172
• PubChem SID: 164327096
• PubChem CID: 2733847

CALCULATED PROPERTIES

• Acid pKa: 15.601161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8707119
• LogD (pH = 7.4): -0.5974458
• Log P: 1.2580676
• Molar Refractivity: 50.0171 cm^3
• Polarizability: 19.854809 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%