3-amino-1-phenylbutan-1-ol

• ChemBase ID: 237769
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(C(c1ccccc1)O)C(N)C
• Canonical SMILES: OC(c1ccccc1)CC(N)C
• InChI: InChI=1S/C10H15NO/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3
• InChIKey: IRZOOZVKGLADMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylbutan-1-ol
• IUPAC Traditional name: 3-amino-1-phenylbutan-1-ol
• Synonyms: 3-amino-1-phenylbutan-1-ol

Database IDs

• MDL Number: MFCD20690972
• PubChem SID: 164293679
• PubChem CID: 12452688

CALCULATED PROPERTIES

• Acid pKa: 14.435572
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0694103
• LogD (pH = 7.4): -1.440083
• Log P: 0.9452141
• Molar Refractivity: 49.7781 cm^3
• Polarizability: 19.852945 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.94

Product Information

• Purity: 95%