3-methyl-4-piperidin-1-ylbenzonitrile

C13H16N2 — CID 60929306

IUPAC3-methyl-4-piperidin-1-ylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CCCCC1
InChIInChI=1S/C13H16N2/c1-11-9-12(10-14)5-6-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNJMXGMIOZKINEC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.86
Rot. Bonds1

About 3-methyl-4-piperidin-1-ylbenzonitrile

3-methyl-4-piperidin-1-ylbenzonitrile (PubChem CID 60929306) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methyl-4-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-methyl-4-piperidin-1-ylbenzonitrile
PubChem CID60929306
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-methyl-4-piperidin-1-ylbenzonitrile
SMILESCc1cc(C#N)ccc1N1CCCCC1
InChIInChI=1S/C13H16N2/c1-11-9-12(10-14)5-6-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNJMXGMIOZKINEC-UHFFFAOYSA-N
XLogP2.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperidin-1-ylbenzonitrile?
The IUPAC name of 3-methyl-4-piperidin-1-ylbenzonitrile (CID 60929306) is 3-methyl-4-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 3-methyl-4-piperidin-1-ylbenzonitrile?
The canonical SMILES for 3-methyl-4-piperidin-1-ylbenzonitrile is Cc1cc(C#N)ccc1N1CCCCC1.
What is the InChIKey of 3-methyl-4-piperidin-1-ylbenzonitrile?
The InChIKey is NJMXGMIOZKINEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-11-9-12(10-14)5-6-13(11)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 3-methyl-4-piperidin-1-ylbenzonitrile?
3-methyl-4-piperidin-1-ylbenzonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 60929306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).