2-(3,4-dimethylphenoxymethyl)-1H-1,3-benzodiazole

• ChemBase ID: 61389
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c([nH]c2c1cccc2)COc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O/c1-11-7-8-13(9-12(11)2)19-10-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: UMKDQBOTXZSEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4-dimethylphenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(3,4-Dimethylphenoxy)methyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD11108651
• PubChem SID: 162027130
• PubChem CID: 23613786

CALCULATED PROPERTIES

• Acid pKa: 11.1738405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8564856
• LogD (pH = 7.4): 3.925292
• Log P: 3.926315
• Molar Refractivity: 75.4537 cm^3
• Polarizability: 30.338968 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false