2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 124863
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1ccc(c2)N)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C(C)C
• InChI: InChI=1S/C10H13N3/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: CSAYYKPWXOVGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine; 2-(propan-2-yl)-1H-1,3-benzodiazol-6-amine
• IUPAC Traditional name: 2-isopropyl-1H-1,3-benzodiazol-5-amine; 2-isopropyl-3H-1,3-benzodiazol-5-amine
• Synonyms: 2-isopropyl-1H-benzimidazol-5-amine; 2-isopropyl-1H-benzo[d]imidazol-6-amine

Database IDs

• CAS Number: 1724-56-7
• MDL Number: MFCD02738089
• PubChem SID: 162219216
• PubChem CID: 820749

CALCULATED PROPERTIES

• Acid pKa: 13.121182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.45038807
• LogD (pH = 7.4): 1.4193755
• Log P: 1.7971649
• Molar Refractivity: 53.311 cm^3
• Polarizability: 21.25854 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true