2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile

C20H24N4 — CID 88856819

IUPAC2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
SMILESCCCCN(CCCC)c1ccc(C(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C20H24N4/c1-4-6-10-24(11-7-5-2)18-8-9-19(16(3)12-18)20(15-23)17(13-21)14-22/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyBCSPZQULMYFSEY-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile

2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 88856819) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
PubChem CID88856819
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile
SMILESCCCCN(CCCC)c1ccc(C(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C20H24N4/c1-4-6-10-24(11-7-5-2)18-8-9-19(16(3)12-18)20(15-23)17(13-21)14-22/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyBCSPZQULMYFSEY-UHFFFAOYSA-N
XLogP4.73
TPSA74.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile (CID 88856819) is 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile is CCCCN(CCCC)c1ccc(C(C#N)=C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is BCSPZQULMYFSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-4-6-10-24(11-7-5-2)18-8-9-19(16(3)12-18)20(15-23)17(13-21)14-22/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile?
2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 320.44 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-2-methylphenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 88856819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).