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

• ChemBase ID: 261731
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1c(oc(n1)CNC(C)C)c1ccccc1.Cl
• Canonical SMILES: CC(NCc1nnc(o1)c1ccccc1)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-9(2)13-8-11-14-15-12(16-11)10-6-4-3-5-7-10;/h3-7,9,13H,8H2,1-2H3;1H
• InChIKey: KNOZVJJSFJDQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912966
• PubChem SID: 164317641
• PubChem CID: 45791876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7290489
• LogD (pH = 7.4): 0.94509524
• Log P: 1.384354
• Molar Refractivity: 73.8276 cm^3
• Polarizability: 24.608835 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%