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39887-40-6 molecular structure
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4-methyl-N-propylbenzamide

ChemBase ID: 299462
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
CCCNC(=O)c1ccc(cc1)C
Canonical SMILES:
CCCNC(=O)c1ccc(cc1)C
InChI:
InChI=1S/C11H15NO/c1-3-8-12-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,12,13)
InChIKey:
MEKGGTFUDJLKHR-UHFFFAOYSA-N

Cite this record

CBID:299462 http://www.chembase.cn/molecule-299462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-N-propylbenzamide
IUPAC Traditional name
4-methyl-N-propylbenzamide
Synonyms
4-Methyl-N-n-propylbenzamide
CAS Number
39887-40-6
MDL Number
MFCD01212045
PubChem SID
180684993
PubChem CID
3589084

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 3589084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.244113  H Acceptors
H Donor LogD (pH = 5.5) 2.4403136 
LogD (pH = 7.4) 2.4403138  Log P 2.4403138 
Molar Refractivity 54.3469 cm3 Polarizability 20.450344 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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