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

• ChemBase ID: 254765
• Molecular Formular: C12H15Cl2N3O
• Molecular Mass: 288.173
• Monoisotopic Mass: 287.05921748
• SMILES: n1c(oc(n1)CNC(C)C)c1ccc(cc1)Cl.Cl
• Canonical SMILES: CC(NCc1nnc(o1)c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C12H14ClN3O.ClH/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9;/h3-6,8,14H,7H2,1-2H3;1H
• InChIKey: ZABMFVWNKWBGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971360
• PubChem SID: 164310675
• PubChem CID: 24245125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12494285
• LogD (pH = 7.4): 1.5491824
• Log P: 1.9883987
• Molar Refractivity: 78.6324 cm^3
• Polarizability: 26.478203 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%