51Y

2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile

Created:2015-07-14
Last modified:  2016-01-05

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count2
Bond Count36
Aromatic Bond Count6
2D diagram of 51Y

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Chemical Component Summary

Name2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
Systematic Name (OpenEye OEToolkits)2-chloranyl-3-methyl-4-[[(1R,2R)-2-methyl-2-oxidanyl-cyclopentyl]amino]benzenecarbonitrile
FormulaC14 H17 Cl N2 O
Molecular Weight264.751
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
SMILESCACTVS3.385Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
SMILESOpenEye OEToolkits1.9.2Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O
Canonical SMILESCACTVS3.385 Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
InChIInChI1.03 InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
InChIKeyInChI1.03 CXFSVKGROITHRY-TZMCWYRMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3764185
PubChem 71543393
ChEMBL CHEMBL3764185