3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile

C16H18N4O — CID 80513157

IUPAC3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Oc2cccc(N)c2C)c(C#N)c1CC
InChIInChI=1S/C16H18N4O/c1-4-11-12(9-17)16(20-19-14(11)5-2)21-15-8-6-7-13(18)10(15)3/h6-8H,4-5,18H2,1-3H3
InChIKeyXSIBCYPLKHKBLL-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.16
Rot. Bonds4

About 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile

3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80513157) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80513157
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Oc2cccc(N)c2C)c(C#N)c1CC
InChIInChI=1S/C16H18N4O/c1-4-11-12(9-17)16(20-19-14(11)5-2)21-15-8-6-7-13(18)10(15)3/h6-8H,4-5,18H2,1-3H3
InChIKeyXSIBCYPLKHKBLL-UHFFFAOYSA-N
XLogP3.16
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile (CID 80513157) is 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Oc2cccc(N)c2C)c(C#N)c1CC.
What is the InChIKey of 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is XSIBCYPLKHKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-4-11-12(9-17)16(20-19-14(11)5-2)21-15-8-6-7-13(18)10(15)3/h6-8H,4-5,18H2,1-3H3.
What are the key properties of 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile?
3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenoxy)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).