2-(2-ethylazepan-1-yl)-3-methylbenzonitrile

C16H22N2 — CID 107107217

IUPAC2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
SMILESCCC1CCCCCN1c1c(C)cccc1C#N
InChIInChI=1S/C16H22N2/c1-3-15-10-5-4-6-11-18(15)16-13(2)8-7-9-14(16)12-17/h7-9,15H,3-6,10-11H2,1-2H3
InChIKeyGVGFLCBEZOFDJU-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.03
Rot. Bonds2

About 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile

2-(2-ethylazepan-1-yl)-3-methylbenzonitrile (PubChem CID 107107217) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
PubChem CID107107217
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(2-ethylazepan-1-yl)-3-methylbenzonitrile
SMILESCCC1CCCCCN1c1c(C)cccc1C#N
InChIInChI=1S/C16H22N2/c1-3-15-10-5-4-6-11-18(15)16-13(2)8-7-9-14(16)12-17/h7-9,15H,3-6,10-11H2,1-2H3
InChIKeyGVGFLCBEZOFDJU-UHFFFAOYSA-N
XLogP4.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile 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

[2-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methanamine
CID 107105560
3-methyl-2-(2-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 107107004
2-(3-ethyl-4-methylpiperazin-1-yl)-3-methylbenzonitrile
CID 107106901
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
2-[[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112876525
2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 104689822
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
2-(2-ethylpyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 61175735
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[4-(hydroxymethyl)piperidin-1-yl]-3-methylbenzonitrile
CID 107106438
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497
4-(2-ethylazepan-1-yl)-3-fluorobenzonitrile
CID 104689833

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile (CID 107107217) is 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile is CCC1CCCCCN1c1c(C)cccc1C#N.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile?
The InChIKey is GVGFLCBEZOFDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-15-10-5-4-6-11-18(15)16-13(2)8-7-9-14(16)12-17/h7-9,15H,3-6,10-11H2,1-2H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile?
2-(2-ethylazepan-1-yl)-3-methylbenzonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 107107217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).