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

• ChemBase ID: 24548
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c([nH]c2c1cc(cc2)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-8-4-5-9-10(7-8)14-11(13-9)3-2-6-12;;/h4-5,7H,2-3,6,12H2,1H3,(H,13,14);2*1H
• InChIKey: ZFPQNWQLDSROCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01869444
• PubChem SID: 160987855
• PubChem CID: 19195700

CALCULATED PROPERTIES

• Acid pKa: 12.811428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4819136
• LogD (pH = 7.4): -1.0575668
• Log P: 1.4975343
• Molar Refractivity: 57.2645 cm^3
• Polarizability: 23.436 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