[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](ethyl)amine

• ChemBase ID: 25150
• Molecular Formular: C11H14ClN3
• Molecular Mass: 223.70196
• Monoisotopic Mass: 223.08762514
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H14ClN3/c1-2-13-6-5-11-14-9-4-3-8(12)7-10(9)15-11/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
• InChIKey: RZNPJNLGONWEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](ethyl)amine
• IUPAC Traditional name: [2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl](ethyl)amine
• Synonyms: N-[2-(5-Chloro-1H-benzimidazol-2-yl)ethyl]-N-ethylamine

Database IDs

• MDL Number: MFCD09971878
• PubChem SID: 160988457
• PubChem CID: 28307411

CALCULATED PROPERTIES

• Acid pKa: 12.338152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3453858
• LogD (pH = 7.4): -0.2487634
• Log P: 2.0888846
• Molar Refractivity: 61.7963 cm^3
• Polarizability: 25.328878 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