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

• ChemBase ID: 309753
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(noc1)CCNC
• Canonical SMILES: CNCCc1nocn1
• InChI: InChI=1S/C5H9N3O/c1-6-3-2-5-7-4-9-8-5/h4,6H,2-3H2,1H3
• InChIKey: KOMJKGAWCSYGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16712702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3058605
• LogD (pH = 7.4): -2.0279622
• Log P: -0.051038574
• Molar Refractivity: 34.1322 cm^3
• Polarizability: 12.452736 Å^3
• Polar Surface Area: 50.95 Å^2