4-amino-4-phenylbutan-1-ol

• ChemBase ID: 278332
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(C(N)CCCO)ccccc1
• Canonical SMILES: OCCCC(c1ccccc1)N
• InChI: InChI=1S/C10H15NO/c11-10(7-4-8-12)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8,11H2
• InChIKey: AGOPKBQSZNSGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-phenylbutan-1-ol
• IUPAC Traditional name: 4-amino-4-phenylbutan-1-ol
• Synonyms: 4-amino-4-phenylbutan-1-ol

Database IDs

• MDL Number: MFCD09035649
• PubChem SID: 164334242
• PubChem CID: 22677686

CALCULATED PROPERTIES

• Acid pKa: 15.971472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9389251
• LogD (pH = 7.4): -0.97669834
• Log P: 1.0460017
• Molar Refractivity: 50.0039 cm^3
• Polarizability: 19.8548 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%