5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile

C14H17BrN2 — CID 114890510

IUPAC5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H17BrN2/c1-2-11-5-7-17(8-6-11)14-4-3-13(15)9-12(14)10-16/h3-4,9,11H,2,5-8H2,1H3
InChIKeyMLCKCUOUKRBAIX-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.95
Rot. Bonds2

About 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile

5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile (PubChem CID 114890510) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
PubChem CID114890510
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H17BrN2/c1-2-11-5-7-17(8-6-11)14-4-3-13(15)9-12(14)10-16/h3-4,9,11H,2,5-8H2,1H3
InChIKeyMLCKCUOUKRBAIX-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
1-[5-bromo-2-(bromomethyl)phenyl]-4-ethylpiperidine
CID 107081123
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile (CID 114890510) is 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile is CCC1CCN(c2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile?
The InChIKey is MLCKCUOUKRBAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-2-11-5-7-17(8-6-11)14-4-3-13(15)9-12(14)10-16/h3-4,9,11H,2,5-8H2,1H3.
What are the key properties of 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile?
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114890510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).