3-(2-ethylmorpholin-4-yl)benzonitrile

C13H16N2O — CID 102815399

IUPAC3-(2-ethylmorpholin-4-yl)benzonitrile
SMILESCCC1CN(c2cccc(C#N)c2)CCO1
InChIInChI=1S/C13H16N2O/c1-2-13-10-15(6-7-16-13)12-5-3-4-11(8-12)9-14/h3-5,8,13H,2,6-7,10H2,1H3
InChIKeyMSIBNCBWYMLFJK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.17
Rot. Bonds2

About 3-(2-ethylmorpholin-4-yl)benzonitrile

3-(2-ethylmorpholin-4-yl)benzonitrile (PubChem CID 102815399) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)benzonitrile
PubChem CID102815399
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(2-ethylmorpholin-4-yl)benzonitrile
SMILESCCC1CN(c2cccc(C#N)c2)CCO1
InChIInChI=1S/C13H16N2O/c1-2-13-10-15(6-7-16-13)12-5-3-4-11(8-12)9-14/h3-5,8,13H,2,6-7,10H2,1H3
InChIKeyMSIBNCBWYMLFJK-UHFFFAOYSA-N
XLogP2.17
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
3-(2-bromomorpholin-4-yl)benzonitrile
CID 174771255
2-ethyl-4-(3-propan-2-ylphenyl)morpholine
CID 20744240
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
2-(2-ethylmorpholin-4-yl)-3-methylbenzonitrile
CID 107106497
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
2-bromo-6-(2-ethylmorpholin-4-yl)benzonitrile
CID 114880634
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylmorpholin-4-yl)benzonitrile?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)benzonitrile (CID 102815399) is 3-(2-ethylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)benzonitrile is CCC1CN(c2cccc(C#N)c2)CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)benzonitrile?
The InChIKey is MSIBNCBWYMLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-13-10-15(6-7-16-13)12-5-3-4-11(8-12)9-14/h3-5,8,13H,2,6-7,10H2,1H3.
What are the key properties of 3-(2-ethylmorpholin-4-yl)benzonitrile?
3-(2-ethylmorpholin-4-yl)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 102815399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).