5,6-dimethyl-1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 257545
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C17H18N2/c1-12-4-6-15(7-5-12)10-19-11-18-16-8-13(2)14(3)9-17(16)19/h4-9,11H,10H2,1-3H3
• InChIKey: PRIOFQYYSHATGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dimethyl-1-[(4-methylphenyl)methyl]-1,3-benzodiazole
• Synonyms: 5,6-dimethyl-1-(4-methylbenzyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD04217361
• PubChem SID: 164313455
• PubChem CID: 962387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.155899
• LogD (pH = 7.4): 4.7235293
• Log P: 4.747917
• Molar Refractivity: 79.6014 cm^3
• Polarizability: 31.400326 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.796

Product Information

• Purity: 95%