[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 124368
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC(C)C.Cl
• Canonical SMILES: CC(NCc1nc2c([nH]1)cc(cc2)Cl)C.Cl
• InChI: InChI=1S/C11H14ClN3.ClH/c1-7(2)13-6-11-14-9-4-3-8(12)5-10(9)15-11;/h3-5,7,13H,6H2,1-2H3,(H,14,15);1H
• InChIKey: LTNKUHNEYNZCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218721
• PubChem CID: 51051978

CALCULATED PROPERTIES

• Acid pKa: 11.124242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.479956
• LogD (pH = 7.4): 1.2136909
• Log P: 2.268447
• Molar Refractivity: 61.5157 cm^3
• Polarizability: 25.407934 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl