3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile

C13H13N5O — CID 80514941

IUPAC3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCCOc1ccc(N)cc1
InChIInChI=1S/C13H13N5O/c14-9-10-5-6-17-18-13(10)16-7-8-19-12-3-1-11(15)2-4-12/h1-6H,7-8,15H2,(H,16,18)
InChIKeyIUWURRBWDDLFKY-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.42
Rot. Bonds5

About 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile

3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile (PubChem CID 80514941) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile
PubChem CID80514941
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCCOc1ccc(N)cc1
InChIInChI=1S/C13H13N5O/c14-9-10-5-6-17-18-13(10)16-7-8-19-12-3-1-11(15)2-4-12/h1-6H,7-8,15H2,(H,16,18)
InChIKeyIUWURRBWDDLFKY-UHFFFAOYSA-N
XLogP1.42
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenoxypropylamino)pyridazine-4-carbonitrile
CID 80509509
3-[2-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80514883
3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80510325
3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
CID 114097998
3-(2-phenylethylamino)pyridazine-4-carbonitrile
CID 80509461
methyl 3-[(4-cyanopyridazin-3-yl)amino]propanoate
CID 80510253
3-(3-methylsulfonylpropylamino)pyridazine-4-carbonitrile
CID 80510566
3-[(5-amino-2-hydroxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80516234
3-[2-(4-chlorophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80510280
3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509420
3-[1-(4-aminophenyl)ethylamino]pyridazine-4-carbonitrile
CID 80516551
3-[2-[di(propan-2-yl)amino]ethylamino]pyridazine-4-carbonitrile
CID 80509197

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile (CID 80514941) is 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NCCOc1ccc(N)cc1.
What is the InChIKey of 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile?
The InChIKey is IUWURRBWDDLFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c14-9-10-5-6-17-18-13(10)16-7-8-19-12-3-1-11(15)2-4-12/h1-6H,7-8,15H2,(H,16,18).
What are the key properties of 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile?
3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenoxy)ethylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80514941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).