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

• ChemBase ID: 33432
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(onc1CNC)c1ccccc1
• Canonical SMILES: CNCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C10H11N3O/c1-11-7-9-12-10(14-13-9)8-5-3-2-4-6-8/h2-6,11H,7H2,1H3
• InChIKey: ALHZMUMXANRXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09055312
• PubChem SID: 160996739
• PubChem CID: 25219198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.042764448
• LogD (pH = 7.4): 1.5850079
• Log P: 1.8393869
• Molar Refractivity: 64.5344 cm^3
• Polarizability: 20.921942 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