1-methyl-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 193746
• Molecular Formular: C20H24N2
• Molecular Mass: 292.41796
• Monoisotopic Mass: 292.19394878
• SMILES: c1(nc2c(n1C)cccc2)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C20H24N2/c1-14(2)13-16-9-11-17(12-10-16)15(3)20-21-18-7-5-6-8-19(18)22(20)4/h5-12,14-15H,13H2,1-4H3
• InChIKey: GYCKWHDXPVMFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,3-benzodiazole

Database IDs

• PubChem SID: 164249656
• PubChem CID: 5130379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.318729
• LogD (pH = 7.4): 5.6659627
• Log P: 5.6731486
• Molar Refractivity: 92.3941 cm^3
• Polarizability: 37.020695 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds