5-(aminomethyl)-1-methylpyrrolidin-2-one

• ChemBase ID: 310453
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1(C(=O)CCC1CN)C
• Canonical SMILES: CN1C(CN)CCC1=O
• InChI: InChI=1S/C6H12N2O/c1-8-5(4-7)2-3-6(8)9/h5H,2-4,7H2,1H3
• InChIKey: DKSAVRDCNKWFDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-(aminomethyl)-1-methylpyrrolidin-2-one
• Synonyms: 5-(aminomethyl)-1-methylpyrrolidin-2-one

Database IDs

• CAS Number: 67433-53-8
• MDL Number: MFCD14702928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0374126
• LogD (pH = 7.4): -2.853485
• Log P: -1.09315
• Molar Refractivity: 34.7746 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 46.33 Å^2