(2-{[(2,5-dimethylphenyl)amino]methyl}phenyl)methanol

• ChemBase ID: 11350
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(NCc2c(CO)cccc2)c(ccc(c1)C)C
• Canonical SMILES: OCc1ccccc1CNc1cc(C)ccc1C
• InChI: InChI=1S/C16H19NO/c1-12-7-8-13(2)16(9-12)17-10-14-5-3-4-6-15(14)11-18/h3-9,17-18H,10-11H2,1-2H3
• InChIKey: YTXWAHSYKSUPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(2,5-dimethylphenyl)amino]methyl}phenyl)methanol
• IUPAC Traditional name: (2-{[(2,5-dimethylphenyl)amino]methyl}phenyl)methanol
• Synonyms: {2-[(2,5-Dimethyl-phenylamino)-methyl]-phenyl}-methanol

Database IDs

• CAS Number: 356538-93-7
• MDL Number: MFCD03044528
• PubChem SID: 160974657
• PubChem CID: 687023

CALCULATED PROPERTIES

• Acid pKa: 14.945897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.41839
• LogD (pH = 7.4): 3.429842
• Log P: 3.42999
• Molar Refractivity: 77.7627 cm^3
• Polarizability: 28.920723 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false