2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

C13H16N4 — CID 88944468

IUPAC2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCCN
InChIInChI=1S/C13H16N4/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)5-3-4-14/h6-7H,3-5,14H2,1-2H3
InChIKeyOIFWYDMQDLVINY-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.80
Rot. Bonds3

About 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile

2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (PubChem CID 88944468) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
PubChem CID88944468
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1CCCN
InChIInChI=1S/C13H16N4/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)5-3-4-14/h6-7H,3-5,14H2,1-2H3
InChIKeyOIFWYDMQDLVINY-UHFFFAOYSA-N
XLogP1.80
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile 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 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile (CID 88944468) is 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)N1CCCN.
What is the InChIKey of 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
The InChIKey is OIFWYDMQDLVINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-6-12(13(8-15)9-16)7-11(2)17(10)5-3-4-14/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile?
2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile has a molecular weight of 228.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-aminopropyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile is sourced from PubChem (CID 88944468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).