2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile

C16H16N4 — CID 168606487

IUPAC2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCCc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C16H16N4/c1-3-4-5-13-6-7-15(12(2)8-13)20-16(11-19)14(9-17)10-18/h6-8,20H,3-5H2,1-2H3
InChIKeyKTESGAUXOWTWMK-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.57
Rot. Bonds5

About 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile

2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606487) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606487
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCCCCc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1
InChIInChI=1S/C16H16N4/c1-3-4-5-13-6-7-15(12(2)8-13)20-16(11-19)14(9-17)10-18/h6-8,20H,3-5H2,1-2H3
InChIKeyKTESGAUXOWTWMK-UHFFFAOYSA-N
XLogP3.57
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butyl-2-methylphenyl)-2-methylpropanamide
CID 86731579
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107
N-(4-butyl-2-methylphenyl)morpholine-4-carbothioamide
CID 3869336
(Z)-N-(4-butylphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108828093
N-(4-butyl-2-methylphenyl)morpholine-4-carboxamide
CID 23881732
1-(4-butyl-2-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11638181
4-butyl-2-methylphenol
CID 10964856
2-[(2-bromo-4-butylphenyl)hydrazinylidene]propanedinitrile
CID 169338101
1-[1-(4-bromophenyl)ethyl]-3-(4-butyl-2-methylphenyl)thiourea
CID 3843357
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile (CID 168606487) is 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile is CCCCc1ccc(NC(C#N)=C(C#N)C#N)c(C)c1.
What is the InChIKey of 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is KTESGAUXOWTWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-3-4-5-13-6-7-15(12(2)8-13)20-16(11-19)14(9-17)10-18/h6-8,20H,3-5H2,1-2H3.
What are the key properties of 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile?
2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-methylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).