4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline

C15H22N2O2 — CID 130370318

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
SMILESCNc1ccc(OC2CN3CCC2CC3)cc1OC
InChIInChI=1S/C15H22N2O2/c1-16-13-4-3-12(9-14(13)18-2)19-15-10-17-7-5-11(15)6-8-17/h3-4,9,11,15-16H,5-8,10H2,1-2H3
InChIKeyKQSACQGZPMSOJF-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.21
Rot. Bonds4

About 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline

4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline (PubChem CID 130370318) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
PubChem CID130370318
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
SMILESCNc1ccc(OC2CN3CCC2CC3)cc1OC
InChIInChI=1S/C15H22N2O2/c1-16-13-4-3-12(9-14(13)18-2)19-15-10-17-7-5-11(15)6-8-17/h3-4,9,11,15-16H,5-8,10H2,1-2H3
InChIKeyKQSACQGZPMSOJF-UHFFFAOYSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline (CID 130370318) is 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline is CNc1ccc(OC2CN3CCC2CC3)cc1OC.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline?
The InChIKey is KQSACQGZPMSOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16-13-4-3-12(9-14(13)18-2)19-15-10-17-7-5-11(15)6-8-17/h3-4,9,11,15-16H,5-8,10H2,1-2H3.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline?
4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline has a molecular weight of 262.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline is sourced from PubChem (CID 130370318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).