8J1

4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine

Created:	2017-02-09
Last modified:	2017-05-03

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1 entries where 8J1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	17

2D diagram of 8J1

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Chemical Component Summary
Name	4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
Systematic Name (OpenEye OEToolkits)	4-methyl-7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
Formula	C₁₉ H₂₁ N₃ O
Molecular Weight	307.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
SMILES	CACTVS	3.385	CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N
Canonical SMILES	CACTVS	3.385	CNCc1cccc(OCc2ccc3c(C)cc(N)nc3c2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cccc(c3)CNC)N
InChI	InChI	1.03	InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)
InChIKey	InChI	1.03	XVIFXVGFIDKFPS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4086610
PubChem	124136836
ChEMBL	CHEMBL4086610

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.