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1186311-09-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:44921 http://www.chembase.cn/molecule-44921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1186311-09-0
MDL Number
MFCD12922759
PubChem SID
162049684
PubChem CID
46737878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.078761  H Acceptors
H Donor LogD (pH = 5.5) 2.6400313 
LogD (pH = 7.4) 2.8867095  Log P 2.8913908 
Molar Refractivity 66.7538 cm3 Polarizability 25.11636 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C13H18N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000696 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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