4-(4-methylpiperidin-1-yl)benzonitrile

C13H16N2 — CID 3152080

IUPAC4-(4-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N2/c1-11-6-8-15(9-7-11)13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyJDTREFVKULGGHT-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.79
Rot. Bonds1

About 4-(4-methylpiperidin-1-yl)benzonitrile

4-(4-methylpiperidin-1-yl)benzonitrile (PubChem CID 3152080) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)benzonitrile
PubChem CID3152080
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(4-methylpiperidin-1-yl)benzonitrile
SMILESCC1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H16N2/c1-11-6-8-15(9-7-11)13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3
InChIKeyJDTREFVKULGGHT-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]benzonitrile
CID 169148718
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
5-(4-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839657
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
4-(2-methylazetidin-1-yl)benzonitrile
CID 78971394
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
4-[4-(3-methylpiperidin-4-yl)piperazin-1-yl]benzonitrile
CID 70060153
4-[4-[(3R,4S)-3-methylpiperidin-4-yl]piperazin-1-yl]benzonitrile
CID 70060159
cyclohexanamine;4-piperidin-1-ylbenzonitrile
CID 144513309

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 4-(4-methylpiperidin-1-yl)benzonitrile (CID 3152080) is 4-(4-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)benzonitrile is CC1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)benzonitrile?
The InChIKey is JDTREFVKULGGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-11-6-8-15(9-7-11)13-4-2-12(10-14)3-5-13/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-(4-methylpiperidin-1-yl)benzonitrile?
4-(4-methylpiperidin-1-yl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 3152080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).