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

• ChemBase ID: 55831
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: NCCc1nc(on1)C1CCC1.Cl
• Canonical SMILES: NCCc1noc(n1)C1CCC1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c9-5-4-7-10-8(12-11-7)6-2-1-3-6;/h6H,1-5,9H2;1H
• InChIKey: XPIKVCVBJAUKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103469
• PubChem SID: 162060594
• PubChem CID: 56773796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1726217
• LogD (pH = 7.4): -0.9106568
• Log P: 0.9303632
• Molar Refractivity: 45.7985 cm^3
• Polarizability: 17.1507 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false