3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile

C15H20N2O — CID 114221055

IUPAC3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCN(Cc2cccc(C#N)c2)C(C)C1
InChIInChI=1S/C15H20N2O/c1-12-8-15(18-2)6-7-17(12)11-14-5-3-4-13(9-14)10-16/h3-5,9,12,15H,6-8,11H2,1-2H3
InChIKeyWKEFDPCLOYJLGS-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.56
Rot. Bonds3

About 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile

3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 114221055) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
PubChem CID114221055
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCN(Cc2cccc(C#N)c2)C(C)C1
InChIInChI=1S/C15H20N2O/c1-12-8-15(18-2)6-7-17(12)11-14-5-3-4-13(9-14)10-16/h3-5,9,12,15H,6-8,11H2,1-2H3
InChIKeyWKEFDPCLOYJLGS-UHFFFAOYSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
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CID 117045351
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
CID 7692709
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
CID 81203398
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
CID 63254536

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile (CID 114221055) is 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile is COC1CCN(Cc2cccc(C#N)c2)C(C)C1.
What is the InChIKey of 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is WKEFDPCLOYJLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-8-15(18-2)6-7-17(12)11-14-5-3-4-13(9-14)10-16/h3-5,9,12,15H,6-8,11H2,1-2H3.
What are the key properties of 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile?
3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-2-methylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114221055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).