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

• ChemBase ID: 284352
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: n1c(noc1C(C)C)CN(C1CCNC1)C
• Canonical SMILES: CN(C1CNCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C11H20N4O/c1-8(2)11-13-10(14-16-11)7-15(3)9-4-5-12-6-9/h8-9,12H,4-7H2,1-3H3
• InChIKey: JYGNWOJOJUJRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18325892
• PubChem SID: 180669883
• PubChem CID: 63301299

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2241645
• LogD (pH = 7.4): -1.9275341
• Log P: 1.1427865
• Molar Refractivity: 63.6606 cm^3
• Polarizability: 24.260403 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%