5,6-dimethyl-1-{[4-(propan-2-yl)phenyl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 257535
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C19H22N2/c1-13(2)17-7-5-16(6-8-17)11-21-12-20-18-9-14(3)15(4)10-19(18)21/h5-10,12-13H,11H2,1-4H3
• InChIKey: FUISTPWDJJENSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1-{[4-(propan-2-yl)phenyl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[(4-isopropylphenyl)methyl]-5,6-dimethyl-1,3-benzodiazole
• Synonyms: 1-(4-isopropylbenzyl)-5,6-dimethyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD04215685
• PubChem SID: 164313445
• PubChem CID: 962388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.887487
• LogD (pH = 7.4): 5.455117
• Log P: 5.479505
• Molar Refractivity: 88.751 cm^3
• Polarizability: 35.092476 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.724

Product Information

• Purity: 95%