2-methyl-4-piperidin-4-ylbenzonitrile

C13H16N2 — CID 68519777

IUPAC2-methyl-4-piperidin-4-ylbenzonitrile
SMILESCc1cc(C2CCNCC2)ccc1C#N
InChIInChI=1S/C13H16N2/c1-10-8-12(2-3-13(10)9-14)11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyHWPKLSHCHYCCHR-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds1

About 2-methyl-4-piperidin-4-ylbenzonitrile

2-methyl-4-piperidin-4-ylbenzonitrile (PubChem CID 68519777) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-4-piperidin-4-ylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-piperidin-4-ylbenzonitrile
PubChem CID68519777
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-methyl-4-piperidin-4-ylbenzonitrile
SMILESCc1cc(C2CCNCC2)ccc1C#N
InChIInChI=1S/C13H16N2/c1-10-8-12(2-3-13(10)9-14)11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3
InChIKeyHWPKLSHCHYCCHR-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 ≤ 500200.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-piperidin-4-ylbenzonitrile?
The IUPAC name of 2-methyl-4-piperidin-4-ylbenzonitrile (CID 68519777) is 2-methyl-4-piperidin-4-ylbenzonitrile.
What is the SMILES notation for 2-methyl-4-piperidin-4-ylbenzonitrile?
The canonical SMILES for 2-methyl-4-piperidin-4-ylbenzonitrile is Cc1cc(C2CCNCC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-piperidin-4-ylbenzonitrile?
The InChIKey is HWPKLSHCHYCCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-8-12(2-3-13(10)9-14)11-4-6-15-7-5-11/h2-3,8,11,15H,4-7H2,1H3.
What are the key properties of 2-methyl-4-piperidin-4-ylbenzonitrile?
2-methyl-4-piperidin-4-ylbenzonitrile has a molecular weight of 200.28 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 2-methyl-4-piperidin-4-ylbenzonitrile is sourced from PubChem (CID 68519777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).