4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile

C17H24N2O — CID 115642546

IUPAC4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
SMILESCCC1CCCCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O/c1-2-16-6-4-3-5-11-19(16)12-13-20-17-9-7-15(14-18)8-10-17/h7-10,16H,2-6,11-13H2,1H3
InChIKeyQNTCJHHHZVVCJV-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.59
Rot. Bonds5

About 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile

4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile (PubChem CID 115642546) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
PubChem CID115642546
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
SMILESCCC1CCCCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O/c1-2-16-6-4-3-5-11-19(16)12-13-20-17-9-7-15(14-18)8-10-17/h7-10,16H,2-6,11-13H2,1H3
InChIKeyQNTCJHHHZVVCJV-UHFFFAOYSA-N
XLogP3.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 113284475
4-[2-(2-ethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299833
2-[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl]acetic acid
CID 63068600
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
4-[2-(5-ethyl-2-methylmorpholin-4-yl)ethoxy]benzonitrile
CID 60696551
[4-[2-(2-ethylpiperidin-1-yl)ethoxy]phenyl] N-phenylcarbamate
CID 142996981
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95315374
1-[2-(4-bromophenoxy)ethyl]-2-(chloromethyl)azepane
CID 116638587
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
3-(2-ethylpiperidin-1-yl)-1-(4-propoxyphenyl)propan-1-ol
CID 82073755
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile (CID 115642546) is 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile is CCC1CCCCCN1CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile?
The InChIKey is QNTCJHHHZVVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-16-6-4-3-5-11-19(16)12-13-20-17-9-7-15(14-18)8-10-17/h7-10,16H,2-6,11-13H2,1H3.
What are the key properties of 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile?
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 115642546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).