5-amino-4-phenylpentan-2-ol

• ChemBase ID: 237950
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(CC(O)C)(c1ccccc1)CN
• Canonical SMILES: NCC(c1ccccc1)CC(O)C
• InChI: InChI=1S/C11H17NO/c1-9(13)7-11(8-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3
• InChIKey: QYQVQEZLGDQAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-phenylpentan-2-ol
• IUPAC Traditional name: 5-amino-4-phenylpentan-2-ol
• Synonyms: 5-amino-4-phenylpentan-2-ol

Database IDs

• MDL Number: MFCD22375307
• PubChem SID: 164293860
• PubChem CID: 71756048

CALCULATED PROPERTIES

• Acid pKa: 15.641533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8109602
• LogD (pH = 7.4): -0.8731691
• Log P: 1.1771134
• Molar Refractivity: 54.7065 cm^3
• Polarizability: 21.623339 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.683

Product Information

• Purity: 95%