4-[3-(4-aminophenyl)propyl]phenol

• ChemBase ID: 282003
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(N)ccc(cc1)CCCc1ccc(cc1)O
• Canonical SMILES: Nc1ccc(cc1)CCCc1ccc(cc1)O
• InChI: InChI=1S/C15H17NO/c16-14-8-4-12(5-9-14)2-1-3-13-6-10-15(17)11-7-13/h4-11,17H,1-3,16H2
• InChIKey: IPCUDGMAERGVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-aminophenyl)propyl]phenol
• IUPAC Traditional name: 4-[3-(4-aminophenyl)propyl]phenol
• Synonyms: 4-[3-(4-aminophenyl)propyl]phenol

Database IDs

• MDL Number: MFCD16547821
• PubChem SID: 180667534
• PubChem CID: 47003653

CALCULATED PROPERTIES

• Acid pKa: 10.305482
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7529838
• LogD (pH = 7.4): 3.820213
• Log P: 3.8216858
• Molar Refractivity: 71.6785 cm^3
• Polarizability: 27.067522 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%