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

• ChemBase ID: 234593
• Molecular Formular: C12H14BrN3O
• Molecular Mass: 296.16306
• Monoisotopic Mass: 295.03202408
• SMILES: c1(nnc(o1)CNC(C)C)c1c(Br)cccc1
• Canonical SMILES: CC(NCc1nnc(o1)c1ccccc1Br)C
• InChI: InChI=1S/C12H14BrN3O/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: NXLKIDDFWSPYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357332
• PubChem SID: 164290503
• PubChem CID: 2507701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.046251733
• LogD (pH = 7.4): 1.718361
• Log P: 2.1531067
• Molar Refractivity: 81.4504 cm^3
• Polarizability: 27.368984 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%