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

• ChemBase ID: 38148
• Molecular Formular: C8H16ClN3O
• Molecular Mass: 205.68514
• Monoisotopic Mass: 205.09818983
• SMILES: o1c(C(N)C)nc(n1)CC(C)C.Cl
• Canonical SMILES: CC(Cc1noc(n1)C(N)C)C.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-5(2)4-7-10-8(6(3)9)12-11-7;/h5-6H,4,9H2,1-3H3;1H
• InChIKey: WEUCDSZRZWCHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864306
• PubChem SID: 161001455
• PubChem CID: 46737069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3340507
• LogD (pH = 7.4): 1.2281817
• Log P: 1.5057822
• Molar Refractivity: 47.3693 cm^3
• Polarizability: 17.942873 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