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

• ChemBase ID: 37825
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1oc(nc1CCNC)c1ccccc1.Cl
• Canonical SMILES: CNCCc1noc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-12-8-7-10-13-11(15-14-10)9-5-3-2-4-6-9;/h2-6,12H,7-8H2,1H3;1H
• InChIKey: BXZGNGDZWTVRLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028336
• PubChem SID: 161001132
• PubChem CID: 12551366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2258744
• LogD (pH = 7.4): 0.048212726
• Log P: 2.0301673
• Molar Refractivity: 69.2338 cm^3
• Polarizability: 22.685833 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