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2-{[(3-chloro-4-methylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
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ChemBase ID:
71502
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Molecular Formular:
C16H17ClN2O2
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Molecular Mass:
304.77138
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Monoisotopic Mass:
304.09785547
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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
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Cite this record
CBID:71502 http://www.chembase.cn/molecule-71502.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(3-chloro-4-methylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
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IUPAC Traditional name
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2-{[(3-chloro-4-methylphenyl)amino]methyl}-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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Synonyms
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2-{[(3-Chloro-4-methylphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.453127
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.880347
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LogD (pH = 7.4)
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2.8817153
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Log P
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2.881733
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Molar Refractivity
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83.7818 cm3
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Polarizability
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31.27378 Å3
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Polar Surface Area
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49.41 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent