ethyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase ID: 25114
• Molecular Formular: C12H17N3
• Molecular Mass: 203.28348
• Monoisotopic Mass: 203.14224756
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C12H17N3/c1-3-13-8-7-11-14-10-6-4-5-9(2)12(10)15-11/h4-6,13H,3,7-8H2,1-2H3,(H,14,15)
• InChIKey: UMURVKQCFZEOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• Synonyms: N-ethyl-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine; N-Ethyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl] amine

Database IDs

• MDL Number: MFCD20502525; MFCD08691498
• PubChem SID: 160988421
• PubChem CID: 28063611

CALCULATED PROPERTIES

• Acid pKa: 12.92082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7072612
• LogD (pH = 7.4): -0.36290535
• Log P: 1.9982613
• Molar Refractivity: 62.0327 cm^3
• Polarizability: 25.284624 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