4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile

C18H31N3 — CID 88785588

IUPAC4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile
SMILESCCCCC(/C=N/C(C)(C#N)CCCC)(CC)CCC#N
InChIInChI=1S/C18H31N3/c1-5-8-11-17(4,15-20)21-16-18(7-3,12-9-6-2)13-10-14-19/h16H,5-13H2,1-4H3/b21-16+
InChIKeyABSVOCLENHPFSY-LTGZKZEYSA-N
MW289.47 g/mol
LogP5.42
Rot. Bonds11

About 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile

4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile (PubChem CID 88785588) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile.

Molecular Properties

Compound Name4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile
PubChem CID88785588
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile
SMILESCCCCC(/C=N/C(C)(C#N)CCCC)(CC)CCC#N
InChIInChI=1S/C18H31N3/c1-5-8-11-17(4,15-20)21-16-18(7-3,12-9-6-2)13-10-14-19/h16H,5-13H2,1-4H3/b21-16+
InChIKeyABSVOCLENHPFSY-LTGZKZEYSA-N
XLogP5.42
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 ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-cyano-2,2-diethylbutylidene)amino]methyl]-4-ethylhexanenitrile
CID 88755990
2-(2-cyanobutan-2-yldiazenyl)-2-methylbutanenitrile;2-(2-cyanobutan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile;2-(2-cyanoheptan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanopentan-2-yldiazenyl)-2-methylheptanenitrile;2-(2-cyanopentan-2-yldiazenyl)-2-methylpentanenitrile
CID 173276451
2-ethyl-2-methylhexanenitrile
CID 57197936
4-acetyl-4-butylheptanedinitrile
CID 12659735
2-(2-cyanobutan-2-yldiazenyl)-2-methylpentanenitrile
CID 18913437
2,2-dimethylpentanedinitrile
CID 19809777
4,4-difluoroheptanenitrile
CID 116840828
2-hydroxy-2-methylhexanenitrile
CID 10942429
4,4-dimethylpentanenitrile
CID 12656145
4-ethyl-4,5,5-trimethylnonane
CID 57492041
N-(4-methyloctan-4-yl)methanimine
CID 163935005
2-bromo-2-ethylhexanenitrile
CID 83085484

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile?
The IUPAC name of 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile (CID 88785588) is 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile.
What is the SMILES notation for 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile?
The canonical SMILES for 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile is CCCCC(/C=N/C(C)(C#N)CCCC)(CC)CCC#N.
What is the InChIKey of 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile?
The InChIKey is ABSVOCLENHPFSY-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-8-11-17(4,15-20)21-16-18(7-3,12-9-6-2)13-10-14-19/h16H,5-13H2,1-4H3/b21-16+.
What are the key properties of 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile?
4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile has a molecular weight of 289.47 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanohexan-2-yliminomethyl)-4-ethyloctanenitrile is sourced from PubChem (CID 88785588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).