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

• ChemBase ID: 243837
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(nnc(o1)CNC(C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(NCc1nnc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C12H14ClN3O/c1-8(2)14-7-11-15-16-12(17-11)9-5-3-4-6-10(9)13/h3-6,8,14H,7H2,1-2H3
• InChIKey: GNEKIAJFZADLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655252
• PubChem SID: 164299747
• PubChem CID: 4961735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11692971
• LogD (pH = 7.4): 1.5547006
• Log P: 1.9883987
• Molar Refractivity: 78.6324 cm^3
• Polarizability: 26.494173 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%