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

• ChemBase ID: 124660
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c(n(c2c1cccc2)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nc2c(n1C)cccc2.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12;;/h2-3,5-6H,4,7-8,12H2,1H3;2*1H
• InChIKey: CUGLLFWUOPQCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17430441
• PubChem SID: 162219013
• PubChem CID: 51052046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4033947
• LogD (pH = 7.4): -1.3049723
• Log P: 1.207789
• Molar Refractivity: 57.12 cm^3
• Polarizability: 23.434626 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%
• Salt Data: 2 HCl