3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline

C14H20N2O — CID 18388244

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline
SMILESNc1cccc(COC2CN3CCC2CC3)c1
InChIInChI=1S/C14H20N2O/c15-13-3-1-2-11(8-13)10-17-14-9-16-6-4-12(14)5-7-16/h1-3,8,12,14H,4-7,9-10,15H2
InChIKeyKORXDABWWUWXJT-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.88
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline

3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline (PubChem CID 18388244) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline
PubChem CID18388244
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline
SMILESNc1cccc(COC2CN3CCC2CC3)c1
InChIInChI=1S/C14H20N2O/c15-13-3-1-2-11(8-13)10-17-14-9-16-6-4-12(14)5-7-16/h1-3,8,12,14H,4-7,9-10,15H2
InChIKeyKORXDABWWUWXJT-UHFFFAOYSA-N
XLogP1.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline (CID 18388244) is 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline is Nc1cccc(COC2CN3CCC2CC3)c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline?
The InChIKey is KORXDABWWUWXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c15-13-3-1-2-11(8-13)10-17-14-9-16-6-4-12(14)5-7-16/h1-3,8,12,14H,4-7,9-10,15H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline?
3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline has a molecular weight of 232.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yloxymethyl)aniline is sourced from PubChem (CID 18388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).