3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile

C13H16N2O2 — CID 65158672

IUPAC3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCC2CCCO2)c(N)c1
InChIInChI=1S/C13H16N2O2/c14-9-10-3-4-13(12(15)8-10)17-7-5-11-2-1-6-16-11/h3-4,8,11H,1-2,5-7,15H2
InChIKeyLCYPMWIRISNLAI-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.09
Rot. Bonds4

About 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile

3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile (PubChem CID 65158672) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
PubChem CID65158672
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCC2CCCO2)c(N)c1
InChIInChI=1S/C13H16N2O2/c14-9-10-3-4-13(12(15)8-10)17-7-5-11-2-1-6-16-11/h3-4,8,11H,1-2,5-7,15H2
InChIKeyLCYPMWIRISNLAI-UHFFFAOYSA-N
XLogP2.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-cyclopentylethoxy)benzonitrile
CID 114190833
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
CID 100669070
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
6-fluoro-3-[2-(oxan-2-yl)ethoxy]pyridine-2-carbonitrile
CID 167794748
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 104831301

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile?
The IUPAC name of 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile (CID 65158672) is 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCCC2CCCO2)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile?
The InChIKey is LCYPMWIRISNLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-10-3-4-13(12(15)8-10)17-7-5-11-2-1-6-16-11/h3-4,8,11H,1-2,5-7,15H2.
What are the key properties of 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile?
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 65158672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).