4-methyl-3-piperidin-4-ylbenzonitrile

C13H16N2 — CID 83392495

IUPAC4-methyl-3-piperidin-4-ylbenzonitrile
SMILESCc1ccc(C#N)cc1C1CCNCC1
InChIInChI=1S/C13H16N2/c1-10-2-3-11(9-14)8-13(10)12-4-6-15-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyLADGYWGVETUYFN-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.33
Rot. Bonds1

About 4-methyl-3-piperidin-4-ylbenzonitrile

4-methyl-3-piperidin-4-ylbenzonitrile (PubChem CID 83392495) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-methyl-3-piperidin-4-ylbenzonitrile.

Molecular Properties

Compound Name4-methyl-3-piperidin-4-ylbenzonitrile
PubChem CID83392495
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-methyl-3-piperidin-4-ylbenzonitrile
SMILESCc1ccc(C#N)cc1C1CCNCC1
InChIInChI=1S/C13H16N2/c1-10-2-3-11(9-14)8-13(10)12-4-6-15-7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyLADGYWGVETUYFN-UHFFFAOYSA-N
XLogP2.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-piperidin-4-ylbenzonitrile?
The IUPAC name of 4-methyl-3-piperidin-4-ylbenzonitrile (CID 83392495) is 4-methyl-3-piperidin-4-ylbenzonitrile.
What is the SMILES notation for 4-methyl-3-piperidin-4-ylbenzonitrile?
The canonical SMILES for 4-methyl-3-piperidin-4-ylbenzonitrile is Cc1ccc(C#N)cc1C1CCNCC1.
What is the InChIKey of 4-methyl-3-piperidin-4-ylbenzonitrile?
The InChIKey is LADGYWGVETUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-2-3-11(9-14)8-13(10)12-4-6-15-7-5-12/h2-3,8,12,15H,4-7H2,1H3.
What are the key properties of 4-methyl-3-piperidin-4-ylbenzonitrile?
4-methyl-3-piperidin-4-ylbenzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-piperidin-4-ylbenzonitrile is sourced from PubChem (CID 83392495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).