4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline

C21H26N2O — CID 11359174

IUPAC4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-22(2)19-7-3-16(4-8-19)17-5-9-20(10-6-17)24-21-15-23-13-11-18(21)12-14-23/h3-10,18,21H,11-15H2,1-2H3/t21-/m0/s1
InChIKeySDPSTCILIWRECG-NRFANRHFSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds4

About 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline

4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline (PubChem CID 11359174) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
PubChem CID11359174
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-22(2)19-7-3-16(4-8-19)17-5-9-20(10-6-17)24-21-15-23-13-11-18(21)12-14-23/h3-10,18,21H,11-15H2,1-2H3/t21-/m0/s1
InChIKeySDPSTCILIWRECG-NRFANRHFSA-N
XLogP3.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline (CID 11359174) is 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline is CN(C)c1ccc(-c2ccc(O[C@H]3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline?
The InChIKey is SDPSTCILIWRECG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O/c1-22(2)19-7-3-16(4-8-19)17-5-9-20(10-6-17)24-21-15-23-13-11-18(21)12-14-23/h3-10,18,21H,11-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline?
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline has a molecular weight of 322.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline is sourced from PubChem (CID 11359174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).