N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine

• ChemBase ID: 284350
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c(noc1C)CN(C1CCNC1)C
• Canonical SMILES: CN(C1CNCC1)Cc1noc(n1)C
• InChI: InChI=1S/C9H16N4O/c1-7-11-9(12-14-7)6-13(2)8-3-4-10-5-8/h8,10H,3-6H2,1-2H3
• InChIKey: LLJCEPUFQPXEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
• Synonyms: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD18325794
• PubChem SID: 180669881
• PubChem CID: 63301239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4098637
• LogD (pH = 7.4): -3.1131663
• Log P: -0.04284493
• Molar Refractivity: 54.4592 cm^3
• Polarizability: 20.58882 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.487

Product Information

• Purity: 95%