2-(2-methylpropyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 31450
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c([nH]c2c1cc(N)cc2)CC(C)C.Cl.Cl
• Canonical SMILES: CC(Cc1nc2c([nH]1)ccc(c2)N)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/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);2*1H
• InChIKey: OJBXYFNGZAKBSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02153265
• PubChem SID: 160994757
• PubChem CID: 17368609

CALCULATED PROPERTIES

• Acid pKa: 13.479213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62697536
• LogD (pH = 7.4): 1.5661852
• Log P: 1.9857664
• Molar Refractivity: 57.8861 cm^3
• Polarizability: 23.105581 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl