3-(methylamino)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 123450
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C(=O)(N1CCCC1)CCNC
• Canonical SMILES: CNCCC(=O)N1CCCC1
• InChI: InChI=1S/C8H16N2O/c1-9-5-4-8(11)10-6-2-3-7-10/h9H,2-7H2,1H3
• InChIKey: JULDFZJMONRCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(methylamino)-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 3-(methylamino)-1-(pyrrolidin-1-yl)propan-1-one

Database IDs

• PubChem SID: 162217803
• PubChem CID: 40571027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6208158
• LogD (pH = 7.4): -2.6234715
• Log P: -0.43167543
• Molar Refractivity: 44.634 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true