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

• ChemBase ID: 25081
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1c([nH]c2c1cc(cc2)C)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H17N3/c1-3-13-7-6-12-14-10-5-4-9(2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
• InChIKey: MZUGBESYPPLZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• Synonyms: N-Ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl] amine; N-ethyl-2-(5-methyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD08691499; MFCD16709846
• PubChem SID: 160988388
• PubChem CID: 25218863

CALCULATED PROPERTIES

• Acid pKa: 12.706598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7830572
• LogD (pH = 7.4): -0.35408056
• Log P: 1.9982613
• Molar Refractivity: 62.0327 cm^3
• Polarizability: 25.28286 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