3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

C15H17N5O — CID 80515821

IUPAC3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccccc2N)c(C#N)c1C
InChIInChI=1S/C15H17N5O/c1-10-11(2)19-20-15(12(10)9-16)18-7-8-21-14-6-4-3-5-13(14)17/h3-6H,7-8,17H2,1-2H3,(H,18,20)
InChIKeyFPFDACNKMPBFEO-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.04
Rot. Bonds5

About 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 80515821) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID80515821
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCOc2ccccc2N)c(C#N)c1C
InChIInChI=1S/C15H17N5O/c1-10-11(2)19-20-15(12(10)9-16)18-7-8-21-14-6-4-3-5-13(14)17/h3-6H,7-8,17H2,1-2H3,(H,18,20)
InChIKeyFPFDACNKMPBFEO-UHFFFAOYSA-N
XLogP2.04
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 80515821) is 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCCOc2ccccc2N)c(C#N)c1C.
What is the InChIKey of 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is FPFDACNKMPBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-10-11(2)19-20-15(12(10)9-16)18-7-8-21-14-6-4-3-5-13(14)17/h3-6H,7-8,17H2,1-2H3,(H,18,20).
What are the key properties of 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 283.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminophenoxy)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80515821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).