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

• ChemBase ID: 34517
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: o1nc(nc1CNC)C
• Canonical SMILES: CNCc1onc(n1)C
• InChI: InChI=1S/C5H9N3O/c1-4-7-5(3-6-2)9-8-4/h6H,3H2,1-2H3
• InChIKey: DXORLLLAUZFWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: N-Methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-methyl]amine; N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine

Database IDs

• CAS Number: 933683-06-8
• MDL Number: MFCD11124699
• PubChem SID: 160997824
• PubChem CID: 25219498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5950022
• LogD (pH = 7.4): -0.17602272
• Log P: -0.003952619
• Molar Refractivity: 33.8735 cm^3
• Polarizability: 12.451287 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false