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162103903 molecular structure
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2-{[(3-chloro-4-methylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

ChemBase ID: 71502
Molecular Formular: C16H17ClN2O2
Molecular Mass: 304.77138
Monoisotopic Mass: 304.09785547
SMILES and InChIs

SMILES:
Cc1c(cc(cc1)NCN1C(=O)C2C(C1=O)CC=CC2)Cl
Canonical SMILES:
O=C1N(CNc2ccc(c(c2)Cl)C)C(=O)C2C1CC=CC2
InChI:
InChI=1S/C16H17ClN2O2/c1-10-6-7-11(8-14(10)17)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-3,6-8,12-13,18H,4-5,9H2,1H3
InChIKey:
SIJFZMFQCJLPGH-UHFFFAOYSA-N

Cite this record

CBID:71502 http://www.chembase.cn/molecule-71502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3-chloro-4-methylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-{[(3-chloro-4-methylphenyl)amino]methyl}-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Synonyms
2-{[(3-Chloro-4-methylphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
PubChem SID
162103903
PubChem CID
3114418

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3114418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.453127  H Acceptors
H Donor LogD (pH = 5.5) 2.880347 
LogD (pH = 7.4) 2.8817153  Log P 2.881733 
Molar Refractivity 83.7818 cm3 Polarizability 31.27378 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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