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

• ChemBase ID: 25117
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1nc(oc1CNC)CC
• Canonical SMILES: CNCc1nnc(o1)CC
• InChI: InChI=1S/C6H11N3O/c1-3-5-8-9-6(10-5)4-7-2/h7H,3-4H2,1-2H3
• InChIKey: SSJSEXJMZZHGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-74-0
• MDL Number: MFCD08691563
• PubChem SID: 160988424
• PubChem CID: 28063876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.213385
• LogD (pH = 7.4): -0.77441835
• Log P: -0.5901986
• Molar Refractivity: 38.6262 cm^3
• Polarizability: 14.278583 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false