2-(diethylamino)cyclohex-3-ene-1-carbonitrile

C11H18N2 — CID 13153844

IUPAC2-(diethylamino)cyclohex-3-ene-1-carbonitrile
SMILESCCN(CC)C1C=CCCC1C#N
InChIInChI=1S/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyXTDPJLMBOQJSKX-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.19
Rot. Bonds3

About 2-(diethylamino)cyclohex-3-ene-1-carbonitrile

2-(diethylamino)cyclohex-3-ene-1-carbonitrile (PubChem CID 13153844) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(diethylamino)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name2-(diethylamino)cyclohex-3-ene-1-carbonitrile
PubChem CID13153844
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-(diethylamino)cyclohex-3-ene-1-carbonitrile
SMILESCCN(CC)C1C=CCCC1C#N
InChIInChI=1S/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyXTDPJLMBOQJSKX-UHFFFAOYSA-N
XLogP2.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 2-(diethylamino)cyclohex-3-ene-1-carbonitrile (CID 13153844) is 2-(diethylamino)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 2-(diethylamino)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 2-(diethylamino)cyclohex-3-ene-1-carbonitrile is CCN(CC)C1C=CCCC1C#N.
What is the InChIKey of 2-(diethylamino)cyclohex-3-ene-1-carbonitrile?
The InChIKey is XTDPJLMBOQJSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3.
What are the key properties of 2-(diethylamino)cyclohex-3-ene-1-carbonitrile?
2-(diethylamino)cyclohex-3-ene-1-carbonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 13153844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).