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21789-06-0 molecular structure
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2-{2-[(2,6-dichlorophenyl)amino]phenyl}-N,N-dimethylacetamide

ChemBase ID: 167146
Molecular Formular: C16H16Cl2N2O
Molecular Mass: 323.21704
Monoisotopic Mass: 322.0639685
SMILES and InChIs

SMILES:
c1(cccc(c1Nc1c(cccc1)CC(=O)N(C)C)Cl)Cl
Canonical SMILES:
O=C(N(C)C)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C16H16Cl2N2O/c1-20(2)15(21)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,10H2,1-2H3
InChIKey:
YIZBTRDXJOFLIH-UHFFFAOYSA-N

Cite this record

CBID:167146 http://www.chembase.cn/molecule-167146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(2,6-dichlorophenyl)amino]phenyl}-N,N-dimethylacetamide
IUPAC Traditional name
2-{2-[(2,6-dichlorophenyl)amino]phenyl}-N,N-dimethylacetamide
Synonyms
2-[o-(2,6-Dichloroanilino)phenyl]-N,N-dimethylacetamide
2-[(2,6-Dichlorophenyl)amino]-N,N-dimethylbenzeneacetamide
CAS Number
21789-06-0
PubChem SID
162261279
PubChem CID
12884230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D435805 external link Add to cart
PubChem 12884230 external link
Data Source Data ID Price
TRC
D435805 external link Add to cart Please log in.
Data Source Data ID
PubChem 12884230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.414867  H Acceptors
H Donor LogD (pH = 5.5) 3.8994188 
LogD (pH = 7.4) 3.8994188  Log P 3.8994188 
Molar Refractivity 87.077 cm3 Polarizability 33.382355 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D435805 external link
Diclofenac intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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