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

• ChemBase ID: 264567
• Molecular Formular: C8H16ClN3O
• Molecular Mass: 205.68514
• Monoisotopic Mass: 205.09818983
• SMILES: n1c(noc1CCCN)C(C)C.Cl
• Canonical SMILES: NCCCc1onc(n1)C(C)C.Cl
• InChI: InChI=1S/C8H15N3O.ClH/c1-6(2)8-10-7(12-11-8)4-3-5-9;/h6H,3-5,9H2,1-2H3;1H
• InChIKey: AURHWNKGACLLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride
• Synonyms: 3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD13368247
• PubChem SID: 164320477
• PubChem CID: 47002232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9380379
• LogD (pH = 7.4): -1.2845279
• Log P: 1.2548579
• Molar Refractivity: 47.7547 cm^3
• Polarizability: 17.867973 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%