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

C16H20N4 — CID 163716562

IUPAC2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C16H20N4/c1-4-5-6-20-15-8-16(2,3)7-13(14(15)11-19)12(9-17)10-18/h20H,4-8H2,1-3H3
InChIKeyKNWUHQLUTBCTAY-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.32
Rot. Bonds4

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

2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 163716562) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID163716562
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1
InChIInChI=1S/C16H20N4/c1-4-5-6-20-15-8-16(2,3)7-13(14(15)11-19)12(9-17)10-18/h20H,4-8H2,1-3H3
InChIKeyKNWUHQLUTBCTAY-UHFFFAOYSA-N
XLogP3.32
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 163716562) is 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CCCCNC1=C(C#N)C(=C(C#N)C#N)CC(C)(C)C1.
What is the InChIKey of 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is KNWUHQLUTBCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-4-5-6-20-15-8-16(2,3)7-13(14(15)11-19)12(9-17)10-18/h20H,4-8H2,1-3H3.
What are the key properties of 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 268.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 163716562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).