5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

C16H22N2O — CID 65344025

IUPAC5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCC(C)CC2C)cc1C#N
InChIInChI=1S/C16H22N2O/c1-12-6-7-18(13(2)8-12)11-14-4-5-16(19-3)15(9-14)10-17/h4-5,9,12-13H,6-8,11H2,1-3H3
InChIKeyKPJVCYVNXFRSNY-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.19
Rot. Bonds3

About 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344025) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344025
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CCC(C)CC2C)cc1C#N
InChIInChI=1S/C16H22N2O/c1-12-6-7-18(13(2)8-12)11-14-4-5-16(19-3)15(9-14)10-17/h4-5,9,12-13H,6-8,11H2,1-3H3
InChIKeyKPJVCYVNXFRSNY-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 115752781
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (CID 65344025) is 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2CCC(C)CC2C)cc1C#N.
What is the InChIKey of 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is KPJVCYVNXFRSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-6-7-18(13(2)8-12)11-14-4-5-16(19-3)15(9-14)10-17/h4-5,9,12-13H,6-8,11H2,1-3H3.
What are the key properties of 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).