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550300-22-6 molecular structure
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2-methoxy-N-propylbenzamide

ChemBase ID: 301005
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
CCCNC(=O)c1ccccc1OC
Canonical SMILES:
CCCNC(=O)c1ccccc1OC
InChI:
InChI=1S/C11H15NO2/c1-3-8-12-11(13)9-6-4-5-7-10(9)14-2/h4-7H,3,8H2,1-2H3,(H,12,13)
InChIKey:
DQBXKRNGBFVBLY-UHFFFAOYSA-N

Cite this record

CBID:301005 http://www.chembase.cn/molecule-301005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-N-propylbenzamide
IUPAC Traditional name
2-methoxy-N-propylbenzamide
Synonyms
2-Methoxy-N-n-propylbenzamide
CAS Number
550300-22-6
MDL Number
MFCD01611811

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.156491  H Acceptors
H Donor LogD (pH = 5.5) 1.7692212 
LogD (pH = 7.4) 1.7692212  Log P 1.7692213 
Molar Refractivity 55.7689 cm3 Polarizability 21.202015 Å3
Polar Surface Area 38.33 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
TSCA Listed
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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