N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide

• ChemBase ID: 159358
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1ccncc1C(=O)CCCN(C)C(=O)C
• Canonical SMILES: CC(=O)N(CCCC(=O)c1cccnc1)C
• InChI: InChI=1S/C12H16N2O2/c1-10(15)14(2)8-4-6-12(16)11-5-3-7-13-9-11/h3,5,7,9H,4,6,8H2,1-2H3
• InChIKey: LGXASLBSENSKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
• IUPAC Traditional name: N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
• Synonyms: N-Methyl-N-[4-oxo-4-(3-pyridinyl)butyl]acetamide; N-Methyl-N-(3-nicotinoylpropyl)acetamide; 4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanone

Database IDs

• CAS Number: 63551-23-5
• PubChem SID: 162253493
• PubChem CID: 4519261

CALCULATED PROPERTIES

• Acid pKa: 15.705637
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.050559215
• LogD (pH = 7.4): -0.042812206
• Log P: -0.042712323
• Molar Refractivity: 61.4585 cm^3
• Polarizability: 23.586866 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Brown-Yellow Oil

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A186585

Used to add aroma to smoking tobacco