3-(2-amino-2-methylpropoxy)-4-phenyl-1,2,5-oxadiazole

• ChemBase ID: 16444
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(c(non1)OCC(C)(C)N)c1ccccc1
• Canonical SMILES: CC(COc1nonc1c1ccccc1)(N)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,13)8-16-11-10(14-17-15-11)9-6-4-3-5-7-9/h3-7H,8,13H2,1-2H3
• InChIKey: MCKCCWAGBLLCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-2-methylpropoxy)-4-phenyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(2-amino-2-methylpropoxy)-4-phenyl-1,2,5-oxadiazole
• Synonyms: 1,1-Dimethyl-2-(4-phenyl-furazan-3-yloxy)-ethylamine

Database IDs

• MDL Number: MFCD01140964
• PubChem SID: 160979751
• PubChem CID: 6483734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0760411
• LogD (pH = 7.4): -0.34681118
• Log P: 1.9321209
• Molar Refractivity: 64.9763 cm^3
• Polarizability: 25.970633 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false