4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile

C15H20N2O — CID 113235336

IUPAC4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCC1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H20N2O/c1-18-12-15-3-2-8-17(11-15)10-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-12H2,1H3
InChIKeyTVKOQZCUJFLHDK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.42
Rot. Bonds4

About 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile

4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 113235336) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID113235336
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCOCC1CCCN(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C15H20N2O/c1-18-12-15-3-2-8-17(11-15)10-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-12H2,1H3
InChIKeyTVKOQZCUJFLHDK-UHFFFAOYSA-N
XLogP2.42
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
4-[[3-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 66569597
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
4-[[3-[(tert-butylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 63847968
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 113235336) is 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile is COCC1CCCN(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is TVKOQZCUJFLHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-18-12-15-3-2-8-17(11-15)10-14-6-4-13(9-16)5-7-14/h4-7,15H,2-3,8,10-12H2,1H3.
What are the key properties of 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile?
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 113235336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).