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

• ChemBase ID: 55584
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c([nH]c2c1cccc2)CNC(C)C.Cl.Cl
• Canonical SMILES: CC(NCc1nc2c([nH]1)cccc2)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-8(2)12-7-11-13-9-5-3-4-6-10(9)14-11;;/h3-6,8,12H,7H2,1-2H3,(H,13,14);2*1H
• InChIKey: RZTGUEVXOMCVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)(propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)(isopropyl)amine dihydrochloride
• Synonyms: N-(1H-Benzimidazol-2-ylmethyl)propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18071381
• PubChem SID: 162060347
• PubChem CID: 56773634

CALCULATED PROPERTIES

• Acid pKa: 11.485685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0840734
• LogD (pH = 7.4): 0.6093792
• Log P: 1.6644022
• Molar Refractivity: 56.7109 cm^3
• Polarizability: 23.602205 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false