2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 25066
• Molecular Formular: C11H15N3
• Molecular Mass: 189.2569
• Monoisotopic Mass: 189.1265975
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCN
• Canonical SMILES: NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C11H15N3/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12/h5-6H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: WEGNZFPNBDRSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91337-46-1
• MDL Number: MFCD08691441
• PubChem SID: 160988373
• PubChem CID: 19047872

CALCULATED PROPERTIES

• Acid pKa: 12.915082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9737396
• LogD (pH = 7.4): -0.50596064
• Log P: 1.7222944
• Molar Refractivity: 57.5507 cm^3
• Polarizability: 23.352516 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