5-{[(propan-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase ID: 306574
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1C(=O)CCC1CNC(C)C
• Canonical SMILES: CC(NCC1CCC(=O)N1)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)9-5-7-3-4-8(11)10-7/h6-7,9H,3-5H2,1-2H3,(H,10,11)
• InChIKey: YTMRRRDTUWKIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(propan-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(isopropylamino)methyl]pyrrolidin-2-one
• Synonyms: 5-[(isopropylamino)methyl]pyrrolidin-2-one

Database IDs

• CAS Number: 1177316-08-3
• MDL Number: MFCD09971146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3216968
• LogD (pH = 7.4): -2.5144005
• Log P: -0.110862665
• Molar Refractivity: 43.8199 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 41.13 Å^2