2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile

C13H19N3 — CID 68343105

IUPAC2-[1-(2-aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile
SMILESCCC(=C1C=C(N(C(=C1)C)CCN)C)C#N
InChIInChI=1S/C13H19N3/c1-4-12(9-15)13-7-10(2)16(6-5-14)11(3)8-13/h7-8H,4-6,14H2,1-3H3
InChIKeyYMODRCOZCBHKCX-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.40
Rot. Bonds3

About 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile

2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile (PubChem CID 68343105) has the molecular formula C13H19N3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile.

Molecular Properties

Compound Name2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile
PubChem CID68343105
Molecular FormulaC13H19N3
Molecular Weight217.31 g/mol
Exact Mass217.16
IUPAC Name2-[1-(2-aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile
SMILESCCC(=C1C=C(N(C(=C1)C)CCN)C)C#N
InChIInChI=1S/C13H19N3/c1-4-12(9-15)13-7-10(2)16(6-5-14)11(3)8-13/h7-8H,4-6,14H2,1-3H3
InChIKeyYMODRCOZCBHKCX-UHFFFAOYSA-N
XLogP1.40
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity382

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile?
The IUPAC name of 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile (CID 68343105) is 2-[1-(2-aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile.
What is the SMILES notation for 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile?
The canonical SMILES for 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile is CCC(=C1C=C(N(C(=C1)C)CCN)C)C#N.
What is the InChIKey of 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile?
The InChIKey is YMODRCOZCBHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-4-12(9-15)13-7-10(2)16(6-5-14)11(3)8-13/h7-8H,4-6,14H2,1-3H3.
What are the key properties of 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile?
2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile has a molecular weight of 217.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-Aminoethyl)-2,6-dimethyl-4-pyridinylidene]butanenitrile is sourced from PubChem (CID 68343105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).