3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile

C13H13N5 — CID 80516551

IUPAC3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
SMILESCC(Nc1nnccc1C#N)c1ccc(N)cc1
InChIInChI=1S/C13H13N5/c1-9(10-2-4-12(15)5-3-10)17-13-11(8-14)6-7-16-18-13/h2-7,9H,15H2,1H3,(H,17,18)
InChIKeyGHSKLLXYGBLQGH-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.10
Rot. Bonds3

About 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile

3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile (PubChem CID 80516551) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
PubChem CID80516551
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
SMILESCC(Nc1nnccc1C#N)c1ccc(N)cc1
InChIInChI=1S/C13H13N5/c1-9(10-2-4-12(15)5-3-10)17-13-11(8-14)6-7-16-18-13/h2-7,9H,15H2,1H3,(H,17,18)
InChIKeyGHSKLLXYGBLQGH-UHFFFAOYSA-N
XLogP2.10
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile (CID 80516551) is 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile is CC(Nc1nnccc1C#N)c1ccc(N)cc1.
What is the InChIKey of 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is GHSKLLXYGBLQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-9(10-2-4-12(15)5-3-10)17-13-11(8-14)6-7-16-18-13/h2-7,9H,15H2,1H3,(H,17,18).
What are the key properties of 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile?
3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80516551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).