4-(3-methylpiperidin-3-yl)oxybenzonitrile

C13H16N2O — CID 117052663

IUPAC4-(3-methylpiperidin-3-yl)oxybenzonitrile
SMILESCC1(Oc2ccc(C#N)cc2)CCCNC1
InChIInChI=1S/C13H16N2O/c1-13(7-2-8-15-10-13)16-12-5-3-11(9-14)4-6-12/h3-6,15H,2,7-8,10H2,1H3
InChIKeyVXKLVVJJONQZCL-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds2

About 4-(3-methylpiperidin-3-yl)oxybenzonitrile

4-(3-methylpiperidin-3-yl)oxybenzonitrile (PubChem CID 117052663) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(3-methylpiperidin-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(3-methylpiperidin-3-yl)oxybenzonitrile
PubChem CID117052663
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(3-methylpiperidin-3-yl)oxybenzonitrile
SMILESCC1(Oc2ccc(C#N)cc2)CCCNC1
InChIInChI=1S/C13H16N2O/c1-13(7-2-8-15-10-13)16-12-5-3-11(9-14)4-6-12/h3-6,15H,2,7-8,10H2,1H3
InChIKeyVXKLVVJJONQZCL-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-3-yl)oxybenzonitrile?
The IUPAC name of 4-(3-methylpiperidin-3-yl)oxybenzonitrile (CID 117052663) is 4-(3-methylpiperidin-3-yl)oxybenzonitrile.
What is the SMILES notation for 4-(3-methylpiperidin-3-yl)oxybenzonitrile?
The canonical SMILES for 4-(3-methylpiperidin-3-yl)oxybenzonitrile is CC1(Oc2ccc(C#N)cc2)CCCNC1.
What is the InChIKey of 4-(3-methylpiperidin-3-yl)oxybenzonitrile?
The InChIKey is VXKLVVJJONQZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(7-2-8-15-10-13)16-12-5-3-11(9-14)4-6-12/h3-6,15H,2,7-8,10H2,1H3.
What are the key properties of 4-(3-methylpiperidin-3-yl)oxybenzonitrile?
4-(3-methylpiperidin-3-yl)oxybenzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 117052663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).