2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

• ChemBase ID: 244208
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1C(CN)C)c1ccccc1
• Canonical SMILES: NCC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C11H13N3O/c1-8(7-12)11-13-10(14-15-11)9-5-3-2-4-6-9/h2-6,8H,7,12H2,1H3
• InChIKey: MMIYTFPGFUKMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
• IUPAC Traditional name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
• Synonyms: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine

Database IDs

• MDL Number: MFCD16839892
• PubChem SID: 164300118
• PubChem CID: 62676602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9207115
• LogD (pH = 7.4): 0.36411825
• Log P: 2.174928
• Molar Refractivity: 69.1595 cm^3
• Polarizability: 22.684252 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%