(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane

C15H21NO — CID 100974214

IUPAC(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
SMILESCc1cccc(C)c1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H21NO/c1-11-4-3-5-12(2)15(11)17-14-10-16-8-6-13(14)7-9-16/h3-5,13-14H,6-10H2,1-2H3/t14-/m1/s1
InChIKeyRDDMAAAUPXWMGV-CQSZACIVSA-N
MW231.34 g/mol
LogP2.78
Rot. Bonds2

About (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane

(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane (PubChem CID 100974214) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
PubChem CID100974214
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
SMILESCc1cccc(C)c1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C15H21NO/c1-11-4-3-5-12(2)15(11)17-14-10-16-8-6-13(14)7-9-16/h3-5,13-14H,6-10H2,1-2H3/t14-/m1/s1
InChIKeyRDDMAAAUPXWMGV-CQSZACIVSA-N
XLogP2.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane (CID 100974214) is (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane is Cc1cccc(C)c1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane?
The InChIKey is RDDMAAAUPXWMGV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-4-3-5-12(2)15(11)17-14-10-16-8-6-13(14)7-9-16/h3-5,13-14H,6-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane?
(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane has a molecular weight of 231.34 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 100974214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).