3-(octylamino)pyrazine-2-carbonitrile

C13H20N4 — CID 115568129

IUPAC3-(octylamino)pyrazine-2-carbonitrile
SMILESCCCCCCCCNc1nccnc1C#N
InChIInChI=1S/C13H20N4/c1-2-3-4-5-6-7-8-16-13-12(11-14)15-9-10-17-13/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyVKXHXVYKFUMHCB-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.12
Rot. Bonds8

About 3-(octylamino)pyrazine-2-carbonitrile

3-(octylamino)pyrazine-2-carbonitrile (PubChem CID 115568129) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(octylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(octylamino)pyrazine-2-carbonitrile
PubChem CID115568129
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name3-(octylamino)pyrazine-2-carbonitrile
SMILESCCCCCCCCNc1nccnc1C#N
InChIInChI=1S/C13H20N4/c1-2-3-4-5-6-7-8-16-13-12(11-14)15-9-10-17-13/h9-10H,2-8H2,1H3,(H,16,17)
InChIKeyVKXHXVYKFUMHCB-UHFFFAOYSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(octylamino)pyrazine-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methoxybutylamino)pyrazine-2-carbonitrile
CID 62673581
3-[2-(methylamino)ethylamino]pyrazine-2-carbonitrile
CID 62674136
3-(2-methoxyethylamino)pyrazine-2-carbonitrile
CID 62671434
3-[3-(4-methoxyphenoxy)propylamino]pyrazine-2-carbonitrile
CID 133284146
5-cyano-6-(heptylamino)pyrazine-2-carboxamide
CID 52918028
3-(3-phenoxypropylamino)pyrazine-2-carbonitrile
CID 55133688
3-(2-pyridin-4-ylethylamino)pyrazine-2-carbonitrile
CID 62671465
3-[(2-amino-2-ethylbutyl)amino]pyrazine-2-carbonitrile
CID 115306176
3-[2-(2-hydroxypropylamino)ethylamino]pyrazine-2-carbonitrile
CID 104594134
3-[2-(2,4,6-trimethylphenyl)ethylamino]pyrazine-2-carbonitrile
CID 133283692
3-[3-(2,4-dichlorophenyl)propylamino]pyrazine-2-carbonitrile
CID 133342192
3-(2-aminopropylamino)pyrazine-2-carbonitrile
CID 63731086

Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)pyrazine-2-carbonitrile?
The IUPAC name of 3-(octylamino)pyrazine-2-carbonitrile (CID 115568129) is 3-(octylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-(octylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 3-(octylamino)pyrazine-2-carbonitrile is CCCCCCCCNc1nccnc1C#N.
What is the InChIKey of 3-(octylamino)pyrazine-2-carbonitrile?
The InChIKey is VKXHXVYKFUMHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-2-3-4-5-6-7-8-16-13-12(11-14)15-9-10-17-13/h9-10H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-(octylamino)pyrazine-2-carbonitrile?
3-(octylamino)pyrazine-2-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 115568129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).