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

• ChemBase ID: 25092
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: n1nc(oc1CNC(C)C)CC
• Canonical SMILES: CCc1nnc(o1)CNC(C)C
• InChI: InChI=1S/C8H15N3O/c1-4-7-10-11-8(12-7)5-9-6(2)3/h6,9H,4-5H2,1-3H3
• InChIKey: BBJQHAJAIIFZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amine
• Synonyms: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propan-2-amine; N-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylamine

Database IDs

• CAS Number: 915920-02-4
• MDL Number: MFCD08691564
• PubChem SID: 160988399
• PubChem CID: 28063878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5742917
• LogD (pH = 7.4): -0.055087004
• Log P: 0.18318439
• Molar Refractivity: 47.7936 cm^3
• Polarizability: 17.943401 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