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

• ChemBase ID: 57687
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1(c(ccc(c1)CNc1ccc(cc1)C)O)OC
• Canonical SMILES: COc1cc(CNc2ccc(cc2)C)ccc1O
• InChI: InChI=1S/C15H17NO2/c1-11-3-6-13(7-4-11)16-10-12-5-8-14(17)15(9-12)18-2/h3-9,16-17H,10H2,1-2H3
• InChIKey: DUDODTYBAZRSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03827569
• PubChem SID: 162062450
• PubChem CID: 4093534

CALCULATED PROPERTIES

• Acid pKa: 9.928772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.193112
• LogD (pH = 7.4): 3.2210224
• Log P: 3.2226818
• Molar Refractivity: 74.3497 cm^3
• Polarizability: 27.793728 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