2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile

C15H20N2O — CID 117052822

IUPAC2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)C1CCCN(C)C1
InChIInChI=1S/C15H20N2O/c1-12(14-7-5-9-17(2)11-14)18-15-8-4-3-6-13(15)10-16/h3-4,6,8,12,14H,5,7,9,11H2,1-2H3
InChIKeyXGTIPICHSXQGAC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.67
Rot. Bonds3

About 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile

2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile (PubChem CID 117052822) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile
PubChem CID117052822
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)C1CCCN(C)C1
InChIInChI=1S/C15H20N2O/c1-12(14-7-5-9-17(2)11-14)18-15-8-4-3-6-13(15)10-16/h3-4,6,8,12,14H,5,7,9,11H2,1-2H3
InChIKeyXGTIPICHSXQGAC-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile (CID 117052822) is 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile is CC(Oc1ccccc1C#N)C1CCCN(C)C1.
What is the InChIKey of 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile?
The InChIKey is XGTIPICHSXQGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(14-7-5-9-17(2)11-14)18-15-8-4-3-6-13(15)10-16/h3-4,6,8,12,14H,5,7,9,11H2,1-2H3.
What are the key properties of 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile?
2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile is sourced from PubChem (CID 117052822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).