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

• ChemBase ID: 37874
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: N(CCc1nc(on1)c1c(cccc1)Cl)C
• Canonical SMILES: CNCCc1noc(n1)c1ccccc1Cl
• InChI: InChI=1S/C11H12ClN3O/c1-13-7-6-10-14-11(16-15-10)8-4-2-3-5-9(8)12/h2-5,13H,6-7H2,1H3
• InChIKey: YRZMGVNRUPMCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine
• IUPAC Traditional name: {2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl}(methyl)amine
• Synonyms: {2-[5-(2-Chlorophenyl)-1,2,4-oxadiazol-3-yl]-ethyl}methylamine

Database IDs

• MDL Number: MFCD12028386
• PubChem SID: 161001181
• PubChem CID: 12551367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6612999
• LogD (pH = 7.4): 0.61399955
• Log P: 2.5943553
• Molar Refractivity: 74.0386 cm^3
• Polarizability: 24.579517 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false