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

• ChemBase ID: 124710
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(onc1Cc1ccc(N)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C12H15N3O/c1-8(2)12-14-11(15-16-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7,13H2,1-2H3
• InChIKey: GHOKCNHWMYMYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219063
• PubChem CID: 51052060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7198927
• LogD (pH = 7.4): 2.7246149
• Log P: 2.7246754
• Molar Refractivity: 64.3629 cm^3
• Polarizability: 23.375296 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true