P94

4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile

Created:	2017-05-24
Last modified:	2017-08-16

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3 entries where P94 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	17

2D diagram of P94

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Chemical Component Summary
Name	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Systematic Name (OpenEye OEToolkits)	4-[2-[(2-azanylquinolin-7-yl)methylamino]ethyl]benzenecarbonitrile
Formula	C₁₉ H₁₈ N₄
Molecular Weight	302.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
SMILES	CACTVS	3.385	Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N
Canonical SMILES	CACTVS	3.385	Nc1ccc2ccc(CNCCc3ccc(cc3)C#N)cc2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CCNCc2ccc3ccc(nc3c2)N)C#N
InChI	InChI	1.03	InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
InChIKey	InChI	1.03	CDHZAJGZCBJOTB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4062164
PubChem	121250394
ChEMBL	CHEMBL4062164

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