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

• ChemBase ID: 25080
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCNCC
• Canonical SMILES: CCNCCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C12H17N3O/c1-3-13-7-6-12-14-10-5-4-9(16-2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
• InChIKey: OINNSAWMDNQJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502524; MFCD08691497
• PubChem SID: 160988387
• PubChem CID: 28063609

CALCULATED PROPERTIES

• Acid pKa: 12.767279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4764235
• LogD (pH = 7.4): -1.0281788
• Log P: 1.3271687
• Molar Refractivity: 63.4547 cm^3
• Polarizability: 25.994186 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false