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

C14H17ClN2 — CID 55078571

IUPAC5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H17ClN2/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
InChIKeyDGYDIUQQKZAKEP-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.84
Rot. Bonds2

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

5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile (PubChem CID 55078571) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
PubChem CID55078571
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
SMILESCCC1CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C14H17ClN2/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
InChIKeyDGYDIUQQKZAKEP-UHFFFAOYSA-N
XLogP3.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
5-chloro-2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]benzonitrile
CID 133447868
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
[4-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methanol
CID 114845335
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
5-chloro-2-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]benzonitrile
CID 133331890
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
5-chloro-2-(4-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76944687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile (CID 55078571) is 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile is CCC1CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile?
The InChIKey is DGYDIUQQKZAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/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-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile?
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 55078571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).