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

• ChemBase ID: 312183
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1CNC)c1cc(ccc1)C
• Canonical SMILES: CNCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C11H13N3O/c1-8-4-3-5-9(6-8)11-13-10(7-12-2)15-14-11/h3-6,12H,7H2,1-2H3
• InChIKey: RKGDFVNGUPNAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890324-18-2
• MDL Number: MFCD07363364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43719882
• LogD (pH = 7.4): 2.0325203
• Log P: 2.3391938
• Molar Refractivity: 69.7014 cm^3
• Polarizability: 22.685215 Å^3
• Polar Surface Area: 50.95 Å^2