QBN

2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine

Created:	2020-06-02
Last modified:	2021-02-03

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	18

2D diagram of QBN

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Chemical Component Summary
Name	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
Systematic Name (OpenEye OEToolkits)	2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
Formula	C₂₅ H₂₇ N O
Molecular Weight	357.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCNC)cc3
SMILES	OpenEye OEToolkits	2.0.7	CCC(=C(c1ccccc1)c2ccc(cc2)OCCNC)c3ccccc3
Canonical SMILES	CACTVS	3.385	CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCNC)/c3ccccc3
InChI	InChI	1.03	InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
InChIKey	InChI	1.03	NYDCDZSEEAUOHN-IZHYLOQSSA-N

Related Resource References

Resource Name	Reference
PubChem	6378383
ChEBI	CHEBI:80554

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