4-[2-(4-aminophenyl)ethyl]phenol

• ChemBase ID: 58506
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1c(ccc(c1)CCc1ccc(cc1)N)O
• Canonical SMILES: Nc1ccc(cc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C14H15NO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H,1-2,15H2
• InChIKey: OQZQKSRWJGTVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-aminophenyl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(4-aminophenyl)ethyl]phenol
• Synonyms: 4-[2-(4-Aminophenyl)ethyl]phenol

Database IDs

• MDL Number: MFCD08458839
• PubChem SID: 162063269
• PubChem CID: 24721526

CALCULATED PROPERTIES

• Acid pKa: 10.289206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3132162
• LogD (pH = 7.4): 3.3756945
• Log P: 3.3771172
• Molar Refractivity: 67.0775 cm^3
• Polarizability: 25.220774 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false