methyl({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl})amine dihydrochloride

• ChemBase ID: 124661
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc2c(n1C(C)C)cccc2.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-9(2)15-11-7-5-4-6-10(11)14-12(15)8-13-3;;/h4-7,9,13H,8H2,1-3H3;2*1H
• InChIKey: KFLYIJFDQRNSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl})amine dihydrochloride
• IUPAC Traditional name: [(1-isopropyl-1,3-benzodiazol-2-yl)methyl](methyl)amine dihydrochloride
• Synonyms: 1-(1-isopropyl-1H-benzo[d]imidazol-2-yl)-N-methylmethanamine dihydrochloride

Database IDs

• PubChem SID: 162219014
• PubChem CID: 51052047

CALCULATED PROPERTIES

• Molar Refractivity: 61.6076 cm^3
• Polarizability: 25.363695 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73587584
• LogD (pH = 7.4): 0.98763514
• Log P: 1.8880783

PROPERTIES

Product Information

• Salt Data: 2 HCl