2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 269453
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1c(onc1CC)c1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)c1onc(n1)CC.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-2-11-14-12(16-15-11)10-5-3-9(4-6-10)7-8-13;/h3-6H,2,7-8,13H2,1H3;1H
• InChIKey: REZMITMHQJUKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990637
• PubChem SID: 164325363
• PubChem CID: 50988213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7596664
• LogD (pH = 7.4): 0.14291303
• Log P: 2.4123728
• Molar Refractivity: 74.2554 cm^3
• Polarizability: 24.448494 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%