2-(methylamino)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 250814
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)CNC)CCCC1
• Canonical SMILES: CNCC(=O)N1CCCC1
• InChI: InChI=1S/C7H14N2O/c1-8-6-7(10)9-4-2-3-5-9/h8H,2-6H2,1H3
• InChIKey: ZCPADTVDGNXMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(methylamino)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: N-methyl-2-oxo-2-pyrrolidin-1-ylethanamine; N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)amine

Database IDs

• CAS Number: 144685-61-0
• MDL Number: MFCD07690488
• PubChem SID: 164306724
• PubChem CID: 7131536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6445954
• LogD (pH = 7.4): -2.093134
• Log P: -0.6686882
• Molar Refractivity: 39.9346 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.479

Product Information

• Purity: 95%