2-{[(4-methoxyphenyl)amino]methyl}phenol

• ChemBase ID: 232465
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(CNc2ccc(cc2)OC)c(O)cccc1
• Canonical SMILES: COc1ccc(cc1)NCc1ccccc1O
• InChI: InChI=1S/C14H15NO2/c1-17-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16/h2-9,15-16H,10H2,1H3
• InChIKey: HLFHQRSQVWQRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)amino]methyl}phenol
• Synonyms: 2-[(4-Methoxy-phenylamino)-methyl]-phenol

Database IDs

• CAS Number: 52537-88-9
• MDL Number: MFCD00086691
• PubChem SID: 164288375
• PubChem CID: 269972

CALCULATED PROPERTIES

• Acid pKa: 9.230817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6187465
• LogD (pH = 7.4): 2.701657
• Log P: 2.7092605
• Molar Refractivity: 69.3085 cm^3
• Polarizability: 26.026283 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.475

Product Information

• Purity: 95%