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

• ChemBase ID: 257546
• Molecular Formular: C20H24N2
• Molecular Mass: 292.41796
• Monoisotopic Mass: 292.19394878
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: Cc1cc2ncn(c2cc1C)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H24N2/c1-14-10-18-19(11-15(14)2)22(13-21-18)12-16-6-8-17(9-7-16)20(3,4)5/h6-11,13H,12H2,1-5H3
• InChIKey: BQYNIPRKHAMXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06643536
• PubChem SID: 164313456
• PubChem CID: 7728394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.187534
• LogD (pH = 7.4): 5.755164
• Log P: 5.7795525
• Molar Refractivity: 93.2261 cm^3
• Polarizability: 36.938576 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.123

Product Information

• Purity: 95%