3-(diethylamino)butanenitrile

C8H16N2 — CID 21421449

IUPAC3-(diethylamino)butanenitrile
SMILESCCN(CC)C(C)CC#N
InChIInChI=1S/C8H16N2/c1-4-10(5-2)8(3)6-7-9/h8H,4-6H2,1-3H3
InChIKeyLBJSEOBSSQUXGZ-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.63
Rot. Bonds4

About 3-(diethylamino)butanenitrile

3-(diethylamino)butanenitrile (PubChem CID 21421449) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-(diethylamino)butanenitrile.

Molecular Properties

Compound Name3-(diethylamino)butanenitrile
PubChem CID21421449
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name3-(diethylamino)butanenitrile
SMILESCCN(CC)C(C)CC#N
InChIInChI=1S/C8H16N2/c1-4-10(5-2)8(3)6-7-9/h8H,4-6H2,1-3H3
InChIKeyLBJSEOBSSQUXGZ-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(diethylamino)butanenitrile 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-(diethylamino)butanenitrile?
The IUPAC name of 3-(diethylamino)butanenitrile (CID 21421449) is 3-(diethylamino)butanenitrile.
What is the SMILES notation for 3-(diethylamino)butanenitrile?
The canonical SMILES for 3-(diethylamino)butanenitrile is CCN(CC)C(C)CC#N.
What is the InChIKey of 3-(diethylamino)butanenitrile?
The InChIKey is LBJSEOBSSQUXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-10(5-2)8(3)6-7-9/h8H,4-6H2,1-3H3.
What are the key properties of 3-(diethylamino)butanenitrile?
3-(diethylamino)butanenitrile has a molecular weight of 140.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)butanenitrile is sourced from PubChem (CID 21421449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).