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

• ChemBase ID: 55354
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: n1c(onc1CNCC)C1CC1.Cl
• Canonical SMILES: CCNCc1noc(n1)C1CC1.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-2-9-5-7-10-8(12-11-7)6-3-4-6;/h6,9H,2-5H2,1H3;1H
• InChIKey: XIAOWSISNCQMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amine hydrochloride
• IUPAC Traditional name: [(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)amine hydrochloride
• Synonyms: N-[(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD13186095
• PubChem SID: 162060117
• PubChem CID: 56773560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.450174
• LogD (pH = 7.4): 0.91451323
• Log P: 1.0610286
• Molar Refractivity: 46.0213 cm^3
• Polarizability: 17.225405 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false