ethyl({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 312198
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(noc1CNCC)c1ccc(cc1)C
• Canonical SMILES: CCNCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C12H15N3O/c1-3-13-8-11-14-12(15-16-11)10-6-4-9(2)5-7-10/h4-7,13H,3,8H2,1-2H3
• InChIKey: LZPRNIRNLDOUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: ethyl({[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanamine hydrochloride

Database IDs

• CAS Number: 890324-84-2
• MDL Number: MFCD08069334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71576023
• LogD (pH = 7.4): 2.3428357
• Log P: 2.688978
• Molar Refractivity: 74.45 cm^3
• Polarizability: 24.527533 Å^3
• Polar Surface Area: 50.95 Å^2