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

• ChemBase ID: 25151
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1cccc2)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H15N3/c1-2-12-8-7-11-13-9-5-3-4-6-10(9)14-11/h3-6,12H,2,7-8H2,1H3,(H,13,14)
• InChIKey: UHODFFODZCPKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,3-benzodiazol-2-yl)ethyl](ethyl)amine
• IUPAC Traditional name: [2-(1H-1,3-benzodiazol-2-yl)ethyl](ethyl)amine
• Synonyms: N-[2-(1H-Benzimidazol-2-yl)ethyl]-N-ethylamine; 2-(1H-benzimidazol-2-yl)-N-ethylethanamine

Database IDs

• CAS Number: 5528-14-3
• MDL Number: MFCD09701672
• PubChem SID: 160988458
• PubChem CID: 25218866

CALCULATED PROPERTIES

• Acid pKa: 12.439544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0473313
• LogD (pH = 7.4): -0.85511774
• Log P: 1.4848399
• Molar Refractivity: 56.9915 cm^3
• Polarizability: 23.519573 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