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

• ChemBase ID: 25113
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC
• Canonical SMILES: CNCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C11H15N3/c1-8-4-3-5-9-11(8)14-10(13-9)6-7-12-2/h3-5,12H,6-7H2,1-2H3,(H,13,14)
• InChIKey: LFARBAVQYFZEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691486; MFCD20502521
• PubChem SID: 160988420
• PubChem CID: 26722492

CALCULATED PROPERTIES

• Acid pKa: 12.920857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0568635
• LogD (pH = 7.4): -0.64728284
• Log P: 1.6414534
• Molar Refractivity: 57.2841 cm^3
• Polarizability: 23.437592 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false