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

• ChemBase ID: 77445
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: N(Cc1cc(ccc1)c1nc(no1)C)C
• Canonical SMILES: CNCc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(15-14-8)10-5-3-4-9(6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: FWMVARCHFJQGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)benzylamine; 3-Methyl-5-{3-[(methylamino)methyl]phenyl}-1,2,4-oxadiazole 95%; N-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)benzylamine

Database IDs

• CAS Number: 921938-59-2
• MDL Number: MFCD09817473
• PubChem SID: 162042317
• PubChem CID: 24229501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4148772
• LogD (pH = 7.4): -0.2978339
• Log P: 1.8810043
• Molar Refractivity: 69.6481 cm^3
• Polarizability: 22.681656 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%