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

• ChemBase ID: 264360
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: n1c(noc1CCCN)CC(C)C
• Canonical SMILES: NCCCc1onc(n1)CC(C)C
• InChI: InChI=1S/C9H17N3O/c1-7(2)6-8-11-9(13-12-8)4-3-5-10/h7H,3-6,10H2,1-2H3
• InChIKey: JRHSZBJZEQRMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041222
• PubChem SID: 164320270
• PubChem CID: 16767821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7465295
• LogD (pH = 7.4): -1.0930195
• Log P: 1.4463663
• Molar Refractivity: 52.3298 cm^3
• Polarizability: 19.703526 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%