4-{[(4-methoxyphenyl)methyl]amino}phenol

• ChemBase ID: 57691
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: N(c1ccc(cc1)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1)O
• InChI: InChI=1S/C14H15NO2/c1-17-14-8-2-11(3-9-14)10-15-12-4-6-13(16)7-5-12/h2-9,15-16H,10H2,1H3
• InChIKey: MIZVFVARBVQZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methoxyphenyl)methyl]amino}phenol
• IUPAC Traditional name: 4-{[(4-methoxyphenyl)methyl]amino}phenol
• Synonyms: 4-[(4-Methoxybenzyl)amino]phenol

Database IDs

• MDL Number: MFCD02131305
• PubChem SID: 162062454
• PubChem CID: 18778351

CALCULATED PROPERTIES

• Acid pKa: 10.338731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4957638
• LogD (pH = 7.4): 2.705112
• Log P: 2.7092605
• Molar Refractivity: 69.3085 cm^3
• Polarizability: 26.026028 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false