2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-4-yl]propanamide

• ChemBase ID: 44921
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1cncc(c1NC(=O)C(C)(C)C)CC=C
• Canonical SMILES: C=CCc1cnccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C13H18N2O/c1-5-6-10-9-14-8-7-11(10)15-12(16)13(2,3)4/h5,7-9H,1,6H2,2-4H3,(H,14,15,16)
• InChIKey: SCQCOGSLQXRKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-4-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[3-(prop-2-en-1-yl)pyridin-4-yl]propanamide
• Synonyms: N-(3-Allylpyridin-4-yl)pivalamide; N-(3-Allylpyridin-4-yl)pivalamide

Database IDs

• CAS Number: 1186311-09-0
• MDL Number: MFCD12922759
• PubChem SID: 162049684
• PubChem CID: 46737878

CALCULATED PROPERTIES

• Acid pKa: 13.078761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6400313
• LogD (pH = 7.4): 2.8867095
• Log P: 2.8913908
• Molar Refractivity: 66.7538 cm^3
• Polarizability: 25.11636 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H18N2O

DETAILS

Sigma Aldrich - ADE000696

Other Notes
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Legal Information
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