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

• ChemBase ID: 236418
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(nnc(o1)CNCCC)c1c(Cl)cccc1
• Canonical SMILES: CCCNCc1nnc(o1)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClN3O/c1-2-7-14-8-11-15-16-12(17-11)9-5-3-4-6-10(9)13/h3-6,14H,2,7-8H2,1H3
• InChIKey: HLACJFJUUUIGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06360135
• PubChem SID: 164292328
• PubChem CID: 2530279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.088732354
• LogD (pH = 7.4): 1.6050762
• Log P: 2.094346
• Molar Refractivity: 78.7376 cm^3
• Polarizability: 26.494173 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%