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

• ChemBase ID: 123223
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(onc1c1ccccc1)C(N)C
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)N
• InChI: InChI=1S/C10H11N3O/c1-7(11)10-12-9(13-14-10)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: DTIGPHKXQOPZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915919-76-5
• MDL Number: MFCD08059868
• PubChem SID: 162217576
• PubChem CID: 17604823

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14026374
• LogD (pH = 7.4): 1.6984153
• Log P: 1.9719819
• Molar Refractivity: 64.3795 cm^3
• Polarizability: 20.92021 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true