(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane

C15H19Cl2NO — CID 11616396

IUPAC(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1[C@@H]2CCC[C@H]1CC(Oc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H19Cl2NO/c1-18-10-3-2-4-11(18)8-13(7-10)19-12-5-6-14(16)15(17)9-12/h5-6,9-11,13H,2-4,7-8H2,1H3/t10-,11+,13?
InChIKeyWCZPEYBNUDTXAI-QYJAPNMZSA-N
MW300.23 g/mol
LogP4.39
Rot. Bonds2

About (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane

(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane (PubChem CID 11616396) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
PubChem CID11616396
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane
SMILESCN1[C@@H]2CCC[C@H]1CC(Oc1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C15H19Cl2NO/c1-18-10-3-2-4-11(18)8-13(7-10)19-12-5-6-14(16)15(17)9-12/h5-6,9-11,13H,2-4,7-8H2,1H3/t10-,11+,13?
InChIKeyWCZPEYBNUDTXAI-QYJAPNMZSA-N
XLogP4.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane (CID 11616396) is (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane is CN1[C@@H]2CCC[C@H]1CC(Oc1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane?
The InChIKey is WCZPEYBNUDTXAI-QYJAPNMZSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-18-10-3-2-4-11(18)8-13(7-10)19-12-5-6-14(16)15(17)9-12/h5-6,9-11,13H,2-4,7-8H2,1H3/t10-,11+,13?.
What are the key properties of (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane?
(1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane has a molecular weight of 300.23 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3,4-dichlorophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 11616396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).