[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine

• ChemBase ID: 268565
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(onc1CCC)c1cc(CN)ccc1
• Canonical SMILES: CCCc1noc(n1)c1cccc(c1)CN
• InChI: InChI=1S/C12H15N3O/c1-2-4-11-14-12(16-15-11)10-6-3-5-9(7-10)8-13/h3,5-7H,2,4,8,13H2,1H3
• InChIKey: XAGOIXDEAQDNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
• Synonyms: [3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12804190
• PubChem SID: 164324475
• PubChem CID: 47003353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5470413
• LogD (pH = 7.4): 0.70718575
• Log P: 2.5583124
• Molar Refractivity: 74.1014 cm^3
• Polarizability: 24.524826 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%