4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

• ChemBase ID: 268006
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1c1ccc(N)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)c1onc(n1)C(C)C
• InChI: InChI=1S/C11H13N3O/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8/h3-7H,12H2,1-2H3
• InChIKey: PFZLIKCCNILMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11115421
• PubChem SID: 164323916
• PubChem CID: 28520343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7615006
• LogD (pH = 7.4): 2.7618928
• Log P: 2.7618978
• Molar Refractivity: 70.3019 cm^3
• Polarizability: 22.292757 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.614

Product Information

• Purity: 95%