2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine

• ChemBase ID: 121668
• Molecular Formular: C10H10ClN3O
• Molecular Mass: 223.6589
• Monoisotopic Mass: 223.05123964
• SMILES: c1(nc(on1)CCN)c1c(Cl)cccc1
• Canonical SMILES: NCCc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H10ClN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5-6,12H2
• InChIKey: CXAAHQWGWLGHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216021
• PubChem CID: 4894985

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88103426
• LogD (pH = 7.4): 0.438282
• Log P: 2.2024546
• Molar Refractivity: 69.3898 cm^3
• Polarizability: 22.740719 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true