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

• ChemBase ID: 101332
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(onc1C)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-5-3-9(4-6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: MUCOLQGVWQXQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884507-32-8
• MDL Number: MFCD09025868
• PubChem SID: 162086751
• PubChem CID: 18525856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3780674
• LogD (pH = 7.4): -0.113645025
• Log P: 1.8810043
• Molar Refractivity: 69.6481 cm^3
• Polarizability: 22.68137 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%