2-(2-methylpropyl)-1H-1,3-benzodiazol-6-amine

• ChemBase ID: 124946
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1ccc(c2)N)CC(C)C
• Canonical SMILES: CC(Cc1nc2c([nH]1)cc(cc2)N)C
• InChI: InChI=1S/C11H15N3/c1-7(2)5-11-13-9-4-3-8(12)6-10(9)14-11/h3-4,6-7H,5,12H2,1-2H3,(H,13,14)
• InChIKey: RJLQCCDURNZGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-(2-methylpropyl)-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-isobutyl-1H-benzo[d]imidazol-6-amine

Database IDs

• PubChem SID: 162219299
• PubChem CID: 1133645

CALCULATED PROPERTIES

• Acid pKa: 13.196151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84668165
• LogD (pH = 7.4): 1.8677645
• Log P: 1.9857664
• Molar Refractivity: 57.8861 cm^3
• Polarizability: 23.106642 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true