4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline

C15H22N2O — CID 117050600

IUPAC4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline
SMILESCCN1CC2CCC1CC2Oc1ccc(N)cc1
InChIInChI=1S/C15H22N2O/c1-2-17-10-11-3-6-13(17)9-15(11)18-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,16H2,1H3
InChIKeyGLJNHADXZJPMEQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.52
Rot. Bonds3

About 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline

4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline (PubChem CID 117050600) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline.

Molecular Properties

Compound Name4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline
PubChem CID117050600
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline
SMILESCCN1CC2CCC1CC2Oc1ccc(N)cc1
InChIInChI=1S/C15H22N2O/c1-2-17-10-11-3-6-13(17)9-15(11)18-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,16H2,1H3
InChIKeyGLJNHADXZJPMEQ-UHFFFAOYSA-N
XLogP2.52
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline?
The IUPAC name of 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline (CID 117050600) is 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline.
What is the SMILES notation for 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline?
The canonical SMILES for 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline is CCN1CC2CCC1CC2Oc1ccc(N)cc1.
What is the InChIKey of 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline?
The InChIKey is GLJNHADXZJPMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-17-10-11-3-6-13(17)9-15(11)18-14-7-4-12(16)5-8-14/h4-5,7-8,11,13,15H,2-3,6,9-10,16H2,1H3.
What are the key properties of 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline?
4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline has a molecular weight of 246.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-2-azabicyclo[2.2.2]octan-5-yl)oxy]aniline is sourced from PubChem (CID 117050600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).