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3785-21-5 molecular structure
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2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide

ChemBase ID: 130320
Molecular Formular: C13H19ClN2O
Molecular Mass: 254.75576
Monoisotopic Mass: 254.11859092
SMILES and InChIs

SMILES:
CCCCNCC(=O)Nc1c(cccc1Cl)C
Canonical SMILES:
CCCCNCC(=O)Nc1c(C)cccc1Cl
InChI:
InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKey:
VWYQKFLLGRBICZ-UHFFFAOYSA-N

Cite this record

CBID:130320 http://www.chembase.cn/molecule-130320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide
IUPAC Traditional name
butanilicaine
Synonyms
Butanilicaine
CAS Number
3785-21-5
PubChem SID
162224599
PubChem CID
22379
CHEBI ID
55518
ATC CODE
N01BB05
Chemspider ID
21004
Wikipedia Title
Butanilicaine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.29596  H Acceptors
H Donor LogD (pH = 5.5) 0.24570522 
LogD (pH = 7.4) 1.8527544  Log P 3.1607718 
Molar Refractivity 72.7749 cm3 Polarizability 27.740356 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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