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

• ChemBase ID: 57695
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: N(c1ccc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)O
• InChI: InChI=1S/C14H15NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-9,15-16H,10H2,1H3
• InChIKey: ZZPLTGDBAAQGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107455-66-3
• MDL Number: MFCD00029721
• PubChem SID: 162062458
• PubChem CID: 3647855

CALCULATED PROPERTIES

• Acid pKa: 9.489155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3505285
• LogD (pH = 7.4): 3.376464
• Log P: 3.3803532
• Molar Refractivity: 67.8865 cm^3
• Polarizability: 25.297764 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false