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

• ChemBase ID: 118306
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: n1c(noc1CCCN)C(C)C
• Canonical SMILES: NCCCc1onc(n1)C(C)C
• InChI: InChI=1S/C8H15N3O/c1-6(2)8-10-7(12-11-8)4-3-5-9/h6H,3-5,9H2,1-2H3
• InChIKey: YOYPVLGNWIMJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041879
• PubChem SID: 162089902
• PubChem CID: 16768302

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

• Partition Coefficient: 0.741
• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%; 95+%