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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1 entries where 51Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	2
Bond Count	36
Aromatic Bond Count	6

2D diagram of 51Y

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Chemical Component Summary
Name	2-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
Formula	C₁₄ H₁₇ Cl N₂ O
Molecular Weight	264.751
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
SMILES	CACTVS	3.385	Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O
Canonical SMILES	CACTVS	3.385	Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	CXFSVKGROITHRY-TZMCWYRMSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3764185
PubChem	71543393
ChEMBL	CHEMBL3764185

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