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57678-38-3 molecular structure
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2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide

ChemBase ID: 251685
Molecular Formular: C11H15ClN2O
Molecular Mass: 226.7026
Monoisotopic Mass: 226.08729079
SMILES and InChIs

SMILES:
C(=O)(NCc1ccc(N(C)C)cc1)CCl
Canonical SMILES:
ClCC(=O)NCc1ccc(cc1)N(C)C
InChI:
InChI=1S/C11H15ClN2O/c1-14(2)10-5-3-9(4-6-10)8-13-11(15)7-12/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKey:
YKHOGLDWTMWRTJ-UHFFFAOYSA-N

Cite this record

CBID:251685 http://www.chembase.cn/molecule-251685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide
IUPAC Traditional name
2-chloro-N-{[4-(dimethylamino)phenyl]methyl}acetamide
Synonyms
2-chloro-N-[4-(dimethylamino)benzyl]acetamide
CAS Number
57678-38-3
MDL Number
MFCD08444151
PubChem SID
164307595
PubChem CID
9295463

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23278 external link Add to cart Please log in.
Data Source Data ID
PubChem 9295463 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.330146  H Acceptors
H Donor LogD (pH = 5.5) 1.4748552 
LogD (pH = 7.4) 1.5620154  Log P 1.5632485 
Molar Refractivity 63.157 cm3 Polarizability 23.707888 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
59 - 61°C expand Show data source
Hydrophobicity(logP)
1.728 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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