4-[2-(4-cyanoanilino)ethylamino]benzonitrile

C16H14N4 — CID 12698255

IUPAC4-[2-(4-cyanoanilino)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCNc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N4/c17-11-13-1-5-15(6-2-13)19-9-10-20-16-7-3-14(12-18)4-8-16/h1-8,19-20H,9-10H2
InChIKeyZNQWULDGVCIJKL-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.95
Rot. Bonds5

About 4-[2-(4-cyanoanilino)ethylamino]benzonitrile

4-[2-(4-cyanoanilino)ethylamino]benzonitrile (PubChem CID 12698255) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)ethylamino]benzonitrile
PubChem CID12698255
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name4-[2-(4-cyanoanilino)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCNc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H14N4/c17-11-13-1-5-15(6-2-13)19-9-10-20-16-7-3-14(12-18)4-8-16/h1-8,19-20H,9-10H2
InChIKeyZNQWULDGVCIJKL-UHFFFAOYSA-N
XLogP2.95
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)ethylamino]benzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)ethylamino]benzonitrile (CID 12698255) is 4-[2-(4-cyanoanilino)ethylamino]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)ethylamino]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)ethylamino]benzonitrile is N#Cc1ccc(NCCNc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyanoanilino)ethylamino]benzonitrile?
The InChIKey is ZNQWULDGVCIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c17-11-13-1-5-15(6-2-13)19-9-10-20-16-7-3-14(12-18)4-8-16/h1-8,19-20H,9-10H2.
What are the key properties of 4-[2-(4-cyanoanilino)ethylamino]benzonitrile?
4-[2-(4-cyanoanilino)ethylamino]benzonitrile has a molecular weight of 262.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)ethylamino]benzonitrile is sourced from PubChem (CID 12698255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).