5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile

C16H22N2O2 — CID 116634766

IUPAC5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCCCCC2CO)cc1C#N
InChIInChI=1S/C16H22N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,11-12H2,1H3
InChIKeyVUMSQFCWXQLGSO-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.30
Rot. Bonds4

About 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile

5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 116634766) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID116634766
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCCCCC2CO)cc1C#N
InChIInChI=1S/C16H22N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,11-12H2,1H3
InChIKeyVUMSQFCWXQLGSO-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
CID 116634306
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-methoxy-4-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 106792788
[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile (CID 116634766) is 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(CN2CCCCCC2CO)cc1C#N.
What is the InChIKey of 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is VUMSQFCWXQLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16-7-6-13(9-14(16)10-17)11-18-8-4-2-3-5-15(18)12-19/h6-7,9,15,19H,2-5,8,11-12H2,1H3.
What are the key properties of 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile?
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 116634766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).