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

• ChemBase ID: 75925
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: o1nc(nc1c1c(cccc1)CNC)C
• Canonical SMILES: CNCc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-6-4-3-5-9(10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: LJDBGVKOXDSIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• Synonyms: N-methyl[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine; N-Methyl[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine; N-Methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzylamine 97%

Database IDs

• CAS Number: 879896-56-7
• MDL Number: MFCD09702360
• PubChem SID: 162040843
• PubChem CID: 24229504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.435659
• LogD (pH = 7.4): -0.44082037
• Log P: 1.8810043
• Molar Refractivity: 69.6481 cm^3
• Polarizability: 22.682766 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%