4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile

C16H19N3 — CID 107788181

IUPAC4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
SMILESCCC1CCCC(Nc2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C16H19N3/c1-2-12-4-3-5-15(8-12)19-16-7-6-13(10-17)14(9-16)11-18/h6-7,9,12,15,19H,2-5,8H2,1H3
InChIKeyGJHJPOFQEARKPK-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.81
Rot. Bonds3

About 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile

4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107788181) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
PubChem CID107788181
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
SMILESCCC1CCCC(Nc2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C16H19N3/c1-2-12-4-3-5-15(8-12)19-16-7-6-13(10-17)14(9-16)11-18/h6-7,9,12,15,19H,2-5,8H2,1H3
InChIKeyGJHJPOFQEARKPK-UHFFFAOYSA-N
XLogP3.81
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile (CID 107788181) is 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile is CCC1CCCC(Nc2ccc(C#N)c(C#N)c2)C1.
What is the InChIKey of 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is GJHJPOFQEARKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-12-4-3-5-15(8-12)19-16-7-6-13(10-17)14(9-16)11-18/h6-7,9,12,15,19H,2-5,8H2,1H3.
What are the key properties of 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile?
4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).