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437651-42-8 molecular structure
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methyl 4-[3-(dibutylamino)propoxy]benzoate

ChemBase ID: 166996
Molecular Formular: C19H31NO3
Molecular Mass: 321.45434
Monoisotopic Mass: 321.23039386
SMILES and InChIs

SMILES:
c1(ccc(cc1)OCCCN(CCCC)CCCC)C(=O)OC
Canonical SMILES:
CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C19H31NO3/c1-4-6-13-20(14-7-5-2)15-8-16-23-18-11-9-17(10-12-18)19(21)22-3/h9-12H,4-8,13-16H2,1-3H3
InChIKey:
LGPWAAYOCNWIEI-UHFFFAOYSA-N

Cite this record

CBID:166996 http://www.chembase.cn/molecule-166996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[3-(dibutylamino)propoxy]benzoate
IUPAC Traditional name
methyl 4-[3-(dibutylamino)propoxy]benzoate
Synonyms
Methyl 4-[3-(Dibutylamino)propoxy]benzoate
4-[3-(Dibutylamino)propoxy]benzoic Acid Methyl Ester
CAS Number
437651-42-8
PubChem SID
162261129
PubChem CID
9836814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D427210 external link Add to cart
PubChem 9836814 external link
Data Source Data ID Price
TRC
D427210 external link Add to cart Please log in.
Data Source Data ID
PubChem 9836814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0630784  LogD (pH = 7.4) 1.7022405 
Log P 4.545454  Molar Refractivity 95.1782 cm3
Polarizability 37.209694 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D427210 external link
Dronedarone intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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