3-(phenylamino)propan-1-ol

• ChemBase ID: 235731
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N(c1ccccc1)CCCO
• Canonical SMILES: OCCCNc1ccccc1
• InChI: InChI=1S/C9H13NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2
• InChIKey: GZYBSURBYCLNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)propan-1-ol
• IUPAC Traditional name: 1-propanol, 3-(phenylamino)-
• Synonyms: 3-(phenylamino)propan-1-ol

Database IDs

• MDL Number: MFCD15206074
• PubChem SID: 164291641
• PubChem CID: 410467

CALCULATED PROPERTIES

• Acid pKa: 15.933137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.69600964
• LogD (pH = 7.4): 0.8141457
• Log P: 0.81588167
• Molar Refractivity: 47.4095 cm^3
• Polarizability: 17.617031 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%