4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile

C18H17N3O — CID 71421692

IUPAC4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile
SMILESCCN(CC)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C18H17N3O/c1-3-21(4-2)16-6-5-7-17(11-16)22-18-9-8-14(12-19)15(10-18)13-20/h5-11H,3-4H2,1-2H3
InChIKeyYDZIDOKWLALONF-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.07
Rot. Bonds5

About 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile

4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 71421692) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID71421692
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile
SMILESCCN(CC)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C18H17N3O/c1-3-21(4-2)16-6-5-7-17(11-16)22-18-9-8-14(12-19)15(10-18)13-20/h5-11H,3-4H2,1-2H3
InChIKeyYDZIDOKWLALONF-UHFFFAOYSA-N
XLogP4.07
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile (CID 71421692) is 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile is CCN(CC)c1cccc(Oc2ccc(C#N)c(C#N)c2)c1.
What is the InChIKey of 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is YDZIDOKWLALONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-3-21(4-2)16-6-5-7-17(11-16)22-18-9-8-14(12-19)15(10-18)13-20/h5-11H,3-4H2,1-2H3.
What are the key properties of 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile?
4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71421692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).