4-(diethylamino)but-3-ynenitrile

C8H12N2 — CID 135266637

IUPAC4-(diethylamino)but-3-ynenitrile
SMILESCCN(C#CCC#N)CC
InChIInChI=1S/C8H12N2/c1-3-10(4-2)8-6-5-7-9/h3-5H2,1-2H3
InChIKeyUKXLNRWZOQBQLM-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.20
Rot. Bonds2

About 4-(diethylamino)but-3-ynenitrile

4-(diethylamino)but-3-ynenitrile (PubChem CID 135266637) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4-(diethylamino)but-3-ynenitrile.

Molecular Properties

Compound Name4-(diethylamino)but-3-ynenitrile
PubChem CID135266637
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4-(diethylamino)but-3-ynenitrile
SMILESCCN(C#CCC#N)CC
InChIInChI=1S/C8H12N2/c1-3-10(4-2)8-6-5-7-9/h3-5H2,1-2H3
InChIKeyUKXLNRWZOQBQLM-UHFFFAOYSA-N
XLogP1.20
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(diethylamino)but-3-ynenitrile 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

diethylcyanamide
CID 12050
N,N-diethyl-6-methylhept-6-en-1-yn-1-amine
CID 71412630
N,N-dimethylformamide;ethane;propanenitrile
CID 174809070
N-cyano-N-ethylmethanesulfonamide
CID 22259908
N,N-diethylpent-3-en-1-yn-1-amine
CID 58421834
N,N-diethylprop-1-yn-1-amine;sulfuric acid
CID 71383833
acetonitrile;N,N-dimethylformamide;propanenitrile
CID 88690914
2-cyanoethyl(ethyl)carbamic acid
CID 18786016
propanedinitrile;1,1,1-trifluoropropane
CID 160734333
acetic acid;acetonitrile;N,N-diethylethanamine;methanol
CID 159632516
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
diethylaminomethylidynetungsten(1+)
CID 12057847

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)but-3-ynenitrile?
The IUPAC name of 4-(diethylamino)but-3-ynenitrile (CID 135266637) is 4-(diethylamino)but-3-ynenitrile.
What is the SMILES notation for 4-(diethylamino)but-3-ynenitrile?
The canonical SMILES for 4-(diethylamino)but-3-ynenitrile is CCN(C#CCC#N)CC.
What is the InChIKey of 4-(diethylamino)but-3-ynenitrile?
The InChIKey is UKXLNRWZOQBQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-10(4-2)8-6-5-7-9/h3-5H2,1-2H3.
What are the key properties of 4-(diethylamino)but-3-ynenitrile?
4-(diethylamino)but-3-ynenitrile has a molecular weight of 136.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)but-3-ynenitrile is sourced from PubChem (CID 135266637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).