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

• ChemBase ID: 312058
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(noc1CNC(C)C)c1ccccc1
• Canonical SMILES: CC(NCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C12H15N3O/c1-9(2)13-8-11-14-12(15-16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3
• InChIKey: VJZJKBVSVGMIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91643-11-7
• MDL Number: MFCD05790338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54986453
• LogD (pH = 7.4): 2.2072833
• Log P: 2.5996656
• Molar Refractivity: 73.8276 cm^3
• Polarizability: 24.60708 Å^3
• Polar Surface Area: 50.95 Å^2