2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C15H21N3 — CID 58175149

IUPAC2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(CC)C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C15H21N3/c1-5-18(6-2)14-7-12(13(10-16)11-17)8-15(3,4)9-14/h7H,5-6,8-9H2,1-4H3
InChIKeyMNBJTEXIRYMCOU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds3

About 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 58175149) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID58175149
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(CC)C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C15H21N3/c1-5-18(6-2)14-7-12(13(10-16)11-17)8-15(3,4)9-14/h7H,5-6,8-9H2,1-4H3
InChIKeyMNBJTEXIRYMCOU-UHFFFAOYSA-N
XLogP3.38
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 58175149) is 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCN(CC)C1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is MNBJTEXIRYMCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-5-18(6-2)14-7-12(13(10-16)11-17)8-15(3,4)9-14/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 243.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 58175149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).