3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile

C16H22N2 — CID 82084940

IUPAC3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile
SMILESCc1ccc(C(C)C(C#N)N2CCCCC2)cc1
InChIInChI=1S/C16H22N2/c1-13-6-8-15(9-7-13)14(2)16(12-17)18-10-4-3-5-11-18/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyLGNTVWXJBFQSIS-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile

3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile (PubChem CID 82084940) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile
PubChem CID82084940
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile
SMILESCc1ccc(C(C)C(C#N)N2CCCCC2)cc1
InChIInChI=1S/C16H22N2/c1-13-6-8-15(9-7-13)14(2)16(12-17)18-10-4-3-5-11-18/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyLGNTVWXJBFQSIS-UHFFFAOYSA-N
XLogP3.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-pyrrolidin-1-ylbutanenitrile
CID 82087024
(2S)-2-cyclohexyl-2-(4-methylphenyl)acetonitrile
CID 51669423
(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
CID 9079311
(2R)-3-methyl-2-[4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]butanenitrile
CID 97317487
2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104823105
3-(4-methylphenyl)-3-piperidin-1-ylpropan-1-amine
CID 82023207
1-[1,5-bis(4-methylphenyl)penta-1,4-diyn-3-yl]piperidine
CID 46855245
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
CID 55016527
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
CID 124673889

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile?
The IUPAC name of 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile (CID 82084940) is 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile.
What is the SMILES notation for 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile?
The canonical SMILES for 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile is Cc1ccc(C(C)C(C#N)N2CCCCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile?
The InChIKey is LGNTVWXJBFQSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-6-8-15(9-7-13)14(2)16(12-17)18-10-4-3-5-11-18/h6-9,14,16H,3-5,10-11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile?
3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-piperidin-1-ylbutanenitrile is sourced from PubChem (CID 82084940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).