2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile

C16H22N2O2 — CID 116634750

IUPAC2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCCCC1CO
InChIInChI=1S/C16H22N2O2/c17-12-14-6-3-4-8-16(14)20-11-10-18-9-5-1-2-7-15(18)13-19/h3-4,6,8,15,19H,1-2,5,7,9-11,13H2
InChIKeyVUCVFPYKXWKKJC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile

2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile (PubChem CID 116634750) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
PubChem CID116634750
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccccc1OCCN1CCCCCC1CO
InChIInChI=1S/C16H22N2O2/c17-12-14-6-3-4-8-16(14)20-11-10-18-9-5-1-2-7-15(18)13-19/h3-4,6,8,15,19H,1-2,5,7,9-11,13H2
InChIKeyVUCVFPYKXWKKJC-UHFFFAOYSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methanol
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2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
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4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
[1-[[1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753162
2-[1-[2-(2-chlorophenoxy)ethyl]piperidin-2-yl]ethanol
CID 60690193
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[1-[2-(2-methylphenoxy)ethyl]piperidin-2-yl]ethanol
CID 60690162
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492
2-[2-(3-ethylmorpholin-4-yl)ethoxy]benzonitrile
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2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
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2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
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1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile (CID 116634750) is 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile is N#Cc1ccccc1OCCN1CCCCCC1CO.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile?
The InChIKey is VUCVFPYKXWKKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-12-14-6-3-4-8-16(14)20-11-10-18-9-5-1-2-7-15(18)13-19/h3-4,6,8,15,19H,1-2,5,7,9-11,13H2.
What are the key properties of 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile?
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 116634750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).