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

• ChemBase ID: 55856
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: NCCc1nc(on1)C1CCCC1.Cl
• Canonical SMILES: NCCc1noc(n1)C1CCCC1.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c10-6-5-8-11-9(13-12-8)7-3-1-2-4-7;/h7H,1-6,10H2;1H
• InChIKey: QXECDRQEGUJPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103490
• PubChem SID: 162060619
• PubChem CID: 56773813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7523825
• LogD (pH = 7.4): -0.49041766
• Log P: 1.3506024
• Molar Refractivity: 50.3995 cm^3
• Polarizability: 18.983541 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