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77470-76-9 molecular structure
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4-chloro-N-(2,6-dimethylphenyl)butanamide

ChemBase ID: 231418
Molecular Formular: C12H16ClNO
Molecular Mass: 225.71454
Monoisotopic Mass: 225.09204182
SMILES and InChIs

SMILES:
c1(NC(=O)CCCCl)c(cccc1C)C
Canonical SMILES:
ClCCCC(=O)Nc1c(C)cccc1C
InChI:
InChI=1S/C12H16ClNO/c1-9-5-3-6-10(2)12(9)14-11(15)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
InChIKey:
BDSZSYFXLCPIKE-UHFFFAOYSA-N

Cite this record

CBID:231418 http://www.chembase.cn/molecule-231418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(2,6-dimethylphenyl)butanamide
IUPAC Traditional name
4-chloro-N-(2,6-dimethylphenyl)butanamide
Synonyms
4-Chloro-N-(2,6-dimethyl-phenyl)-butyramide
CAS Number
77470-76-9
MDL Number
MFCD00128387
PubChem SID
164287328
PubChem CID
2064070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05178 external link Add to cart Please log in.
Data Source Data ID
PubChem 2064070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.53027  H Acceptors
H Donor LogD (pH = 5.5) 3.3008168 
LogD (pH = 7.4) 3.3008168  Log P 3.3008168 
Molar Refractivity 65.211 cm3 Polarizability 24.236374 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Hydrophobicity(logP)
1.78 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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