[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine

• ChemBase ID: 16586
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: c12c(nc([nH]1)CCCNC)cccc2
• Canonical SMILES: CNCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)
• InChIKey: VMZCBGQDEWCDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine
• IUPAC Traditional name: [3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amine
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-methylpropan-1-amine; [3-(1H-Benzoimidazol-2-yl)-propyl]-methyl-amine

Database IDs

• CAS Number: 64137-52-6
• MDL Number: MFCD03163256
• PubChem SID: 160979893
• PubChem CID: 3145400

CALCULATED PROPERTIES

• Acid pKa: 12.54523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3328552
• LogD (pH = 7.4): -1.2967521
• Log P: 1.4166932
• Molar Refractivity: 56.9979 cm^3
• Polarizability: 23.519745 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false