4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile

C18H31N3 — CID 88755990

IUPAC4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile
SMILESCCC(/C=N/CC(CC)(CC)CCC#N)(CC)CCC#N
InChIInChI=1S/C18H31N3/c1-5-17(6-2,11-9-13-19)15-21-16-18(7-3,8-4)12-10-14-20/h15H,5-12,16H2,1-4H3/b21-15+
InChIKeyPIQXVEUDCFOKJE-RCCKNPSSSA-N
MW289.47 g/mol
LogP5.28
Rot. Bonds11

About 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile

4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile (PubChem CID 88755990) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile.

Molecular Properties

Compound Name4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile
PubChem CID88755990
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile
SMILESCCC(/C=N/CC(CC)(CC)CCC#N)(CC)CCC#N
InChIInChI=1S/C18H31N3/c1-5-17(6-2,11-9-13-19)15-21-16-18(7-3,8-4)12-10-14-20/h15H,5-12,16H2,1-4H3/b21-15+
InChIKeyPIQXVEUDCFOKJE-RCCKNPSSSA-N
XLogP5.28
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile
CID 88785588
4,4-difluoroheptanenitrile
CID 116840828
4,4-dimethylpentanenitrile
CID 12656145
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
2,2-dimethylpentanedinitrile
CID 19809777
N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide
CID 90472209
dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
CID 161144236
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propanenitrile
CID 81413168
3-methylsulfanylpentane-1,3,5-tricarbonitrile
CID 146474780
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4-methoxy-4-methylpentanenitrile
CID 89129728

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile?
The IUPAC name of 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile (CID 88755990) is 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile.
What is the SMILES notation for 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile?
The canonical SMILES for 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile is CCC(/C=N/CC(CC)(CC)CCC#N)(CC)CCC#N.
What is the InChIKey of 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile?
The InChIKey is PIQXVEUDCFOKJE-RCCKNPSSSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-17(6-2,11-9-13-19)15-21-16-18(7-3,8-4)12-10-14-20/h15H,5-12,16H2,1-4H3/b21-15+.
What are the key properties of 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile?
4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile has a molecular weight of 289.47 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile is sourced from PubChem (CID 88755990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).