3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane

C14H17BrClNO — CID 66840556

IUPAC3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESClc1cccc(OC2CC3CCCC(C2)N3)c1Br
InChIInChI=1S/C14H17BrClNO/c15-14-12(16)5-2-6-13(14)18-11-7-9-3-1-4-10(8-11)17-9/h2,5-6,9-11,17H,1,3-4,7-8H2
InChIKeyCNRUANJHNZWSGC-UHFFFAOYSA-N
MW330.65 g/mol
LogP4.15
Rot. Bonds2

About 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane

3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 66840556) has the molecular formula C14H17BrClNO and a molecular weight of 330.65 g/mol. Its IUPAC name is 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane
PubChem CID66840556
Molecular FormulaC14H17BrClNO
Molecular Weight330.65 g/mol
Exact Mass329.02
IUPAC Name3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESClc1cccc(OC2CC3CCCC(C2)N3)c1Br
InChIInChI=1S/C14H17BrClNO/c15-14-12(16)5-2-6-13(14)18-11-7-9-3-1-4-10(8-11)17-9/h2,5-6,9-11,17H,1,3-4,7-8H2
InChIKeyCNRUANJHNZWSGC-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-bromo-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
CID 11695070
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515
3-(2,3-dichloro-4-fluorophenoxy)-9-azabicyclo[3.3.1]nonane
CID 57485156
(1S,5R)-3-(1-benzofuran-7-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878516
(1R,5S)-3-(1-benzofuran-4-yloxy)-9-azabicyclo[3.3.1]nonane
CID 58878536
1,2-dichloro-3-cyclobutyloxybenzene
CID 130038402
2-bromo-1-chloro-3-(cyclohexylmethoxy)benzene
CID 156587194
3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
CID 66840207
1,2-dichloro-3-(3-chlorocyclobutyl)oxybenzene
CID 66344254
(1S,5R)-3-(3-methoxynaphthalen-1-yl)oxy-9-azabicyclo[3.3.1]nonane
CID 58878555
3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
CID 66839959
3-[3-(3-chlorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881018

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane (CID 66840556) is 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane is Clc1cccc(OC2CC3CCCC(C2)N3)c1Br.
What is the InChIKey of 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is CNRUANJHNZWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO/c15-14-12(16)5-2-6-13(14)18-11-7-9-3-1-4-10(8-11)17-9/h2,5-6,9-11,17H,1,3-4,7-8H2.
What are the key properties of 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane?
3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 330.65 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66840556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).