K82

1-(3-chloro-4-propoxyphenyl)methanamine

Created:	2015-07-23
Last modified:	2016-07-27

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1 entries where K82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of K82

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Chemical Component Summary
Name	1-(3-chloro-4-propoxyphenyl)methanamine
Systematic Name (OpenEye OEToolkits)	(3-chloranyl-4-propoxy-phenyl)methanamine
Formula	C₁₀ H₁₄ Cl N O
Molecular Weight	199.677
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(CN)ccc1OCCC
SMILES	CACTVS	3.385	CCCOc1ccc(CN)cc1Cl
SMILES	OpenEye OEToolkits	1.9.2	CCCOc1ccc(cc1Cl)CN
Canonical SMILES	CACTVS	3.385	CCCOc1ccc(CN)cc1Cl
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCOc1ccc(cc1Cl)CN
InChI	InChI	1.03	InChI=1S/C10H14ClNO/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6H,2,5,7,12H2,1H3
InChIKey	InChI	1.03	BVPLWEHIQIGKSU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	12224367
ChEMBL	CHEMBL4117893

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.