3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 25145
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: n1c2c([nH]c1CCCN)cc(c(c2)C)C.Cl.Cl
• Canonical SMILES: NCCCc1[nH]c2c(n1)cc(c(c2)C)C.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-8-6-10-11(7-9(8)2)15-12(14-10)4-3-5-13;;/h6-7H,3-5,13H2,1-2H3,(H,14,15);2*1H
• InChIKey: WTKCRMGRLOSOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 3-(5,6-Dimethyl-1H-benzimidazol-2-yl)-propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18385063
• PubChem SID: 160988452
• PubChem CID: 56829416

CALCULATED PROPERTIES

• Acid pKa: 13.018084
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0863972
• LogD (pH = 7.4): -0.5764787
• Log P: 2.0109556
• Molar Refractivity: 62.3057 cm^3
• Polarizability: 25.199697 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false