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125983-31-5 molecular structure
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2-chloro-N-[4-(diethylamino)phenyl]acetamide

ChemBase ID: 31600
Molecular Formular: C12H17ClN2O
Molecular Mass: 240.72918
Monoisotopic Mass: 240.10294085
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(N(CC)CC)cc1)CCl
Canonical SMILES:
CCN(c1ccc(cc1)NC(=O)CCl)CC
InChI:
InChI=1S/C12H17ClN2O/c1-3-15(4-2)11-7-5-10(6-8-11)14-12(16)9-13/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKey:
JZMFUUOPDUHKBZ-UHFFFAOYSA-N

Cite this record

CBID:31600 http://www.chembase.cn/molecule-31600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(diethylamino)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(diethylamino)phenyl]acetamide
Synonyms
2-Chloro-N-(4-diethylamino-phenyl)-acetamide
2-chloro-N-[4-(diethylamino)phenyl]acetamide
CAS Number
125983-31-5
MDL Number
MFCD00791331
PubChem SID
160994907
PubChem CID
237734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 237734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.828745  H Acceptors
H Donor LogD (pH = 5.5) 2.2947423 
LogD (pH = 7.4) 2.5651464  Log P 2.5699599 
Molar Refractivity 69.6 cm3 Polarizability 25.535364 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 - 143°C expand Show data source
Hydrophobicity(logP)
2.997 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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