2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 25067
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C11H15N3/c1-7-3-4-9-11(8(7)2)14-10(13-9)5-6-12/h3-4H,5-6,12H2,1-2H3,(H,13,14)
• InChIKey: HEZISPUWFNYMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(6,7-Dimethyl-1H-benzimidazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD09701676; MFCD08691442
• PubChem SID: 160988374
• PubChem CID: 25219057

CALCULATED PROPERTIES

• Acid pKa: 13.003398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0591383
• LogD (pH = 7.4): -0.52865934
• Log P: 1.7222944
• Molar Refractivity: 57.5507 cm^3
• Polarizability: 23.35372 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false