2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C14H19N3 — CID 143889896

IUPAC2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(C)C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H19N3/c1-5-17(4)13-6-11(12(9-15)10-16)7-14(2,3)8-13/h6H,5,7-8H2,1-4H3
InChIKeyNIMCTJMSWKDDGG-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.99
Rot. Bonds2

About 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 143889896) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID143889896
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCN(C)C1=CC(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C14H19N3/c1-5-17(4)13-6-11(12(9-15)10-16)7-14(2,3)8-13/h6H,5,7-8H2,1-4H3
InChIKeyNIMCTJMSWKDDGG-UHFFFAOYSA-N
XLogP2.99
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.99
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-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 143889896) is 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCN(C)C1=CC(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is NIMCTJMSWKDDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-5-17(4)13-6-11(12(9-15)10-16)7-14(2,3)8-13/h6H,5,7-8H2,1-4H3.
What are the key properties of 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 229.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 143889896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).