2-(4-butylpiperidin-1-yl)benzonitrile

C16H22N2 — CID 18726974

IUPAC2-(4-butylpiperidin-1-yl)benzonitrile
SMILESCCCCC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H22N2/c1-2-3-6-14-9-11-18(12-10-14)16-8-5-4-7-15(16)13-17/h4-5,7-8,14H,2-3,6,9-12H2,1H3
InChIKeyUOCBHQPUEHHGRY-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-butylpiperidin-1-yl)benzonitrile

2-(4-butylpiperidin-1-yl)benzonitrile (PubChem CID 18726974) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(4-butylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-butylpiperidin-1-yl)benzonitrile
PubChem CID18726974
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(4-butylpiperidin-1-yl)benzonitrile
SMILESCCCCC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C16H22N2/c1-2-3-6-14-9-11-18(12-10-14)16-8-5-4-7-15(16)13-17/h4-5,7-8,14H,2-3,6,9-12H2,1H3
InChIKeyUOCBHQPUEHHGRY-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 23293075
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
2-amino-3-(4-propylazepan-1-yl)benzonitrile
CID 104716806
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-(4-methylpiperazin-1-yl)benzonitrile
CID 13048190
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805
2-[4-(2-aminoethyl)-3,3-dimethylpiperidin-1-yl]benzonitrile
CID 117024828

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-(4-butylpiperidin-1-yl)benzonitrile (CID 18726974) is 2-(4-butylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-(4-butylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-(4-butylpiperidin-1-yl)benzonitrile is CCCCC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-(4-butylpiperidin-1-yl)benzonitrile?
The InChIKey is UOCBHQPUEHHGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-6-14-9-11-18(12-10-14)16-8-5-4-7-15(16)13-17/h4-5,7-8,14H,2-3,6,9-12H2,1H3.
What are the key properties of 2-(4-butylpiperidin-1-yl)benzonitrile?
2-(4-butylpiperidin-1-yl)benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 18726974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).