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

• ChemBase ID: 37833
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1oc(nc1CCNC)c1ccc(cc1)C.Cl
• Canonical SMILES: CNCCc1noc(n1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-9-3-5-10(6-4-9)12-14-11(15-16-12)7-8-13-2;/h3-6,13H,7-8H2,1-2H3;1H
• InChIKey: FUQPJHJQBDDSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028346
• PubChem SID: 161001140
• PubChem CID: 46737031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7261053
• LogD (pH = 7.4): 0.5478635
• Log P: 2.5299742
• Molar Refractivity: 74.275 cm^3
• Polarizability: 24.449814 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false