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

• ChemBase ID: 234965
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(oc(n1)CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O/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
• InChIKey: KYCYPBXDPWNBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357813
• PubChem SID: 164290875
• PubChem CID: 2512358

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: 37 - 39°C
• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%