3-{[(1S)-1-phenylethyl]amino}propan-1-ol

• ChemBase ID: 82137
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N([C@H](c1ccccc1)C)CCCO
• Canonical SMILES: OCCCN[C@H](c1ccccc1)C
• InChI: InChI=1S/C11H17NO/c1-10(12-8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10,12-13H,5,8-9H2,1H3/t10-/m0/s1
• InChIKey: OCUYEHFIDUKNIU-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S)-1-phenylethyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(1S)-1-phenylethyl]amino}propan-1-ol
• Synonyms: 3-[(1-Phenylethyl)amino]-1-propanol

Database IDs

• MDL Number: MFCD01312591
• PubChem SID: 162069256
• PubChem CID: 13049228

CALCULATED PROPERTIES

• Acid pKa: 15.933809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8553307
• LogD (pH = 7.4): -0.76256996
• Log P: 1.3180274
• Molar Refractivity: 54.8825 cm^3
• Polarizability: 21.700993 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant