(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane

C14H18BrNO — CID 58878515

IUPAC(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESBrc1cccc(OC2C[C@H]3CCC[C@@H](C2)N3)c1
InChIInChI=1S/C14H18BrNO/c15-10-3-1-6-13(7-10)17-14-8-11-4-2-5-12(9-14)16-11/h1,3,6-7,11-12,14,16H,2,4-5,8-9H2/t11-,12+,14?
InChIKeyJWQLJNVKXQWIBD-ONXXMXGDSA-N
MW296.21 g/mol
LogP3.50
Rot. Bonds2

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

(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 58878515) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
PubChem CID58878515
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
SMILESBrc1cccc(OC2C[C@H]3CCC[C@@H](C2)N3)c1
InChIInChI=1S/C14H18BrNO/c15-10-3-1-6-13(7-10)17-14-8-11-4-2-5-12(9-14)16-11/h1,3,6-7,11-12,14,16H,2,4-5,8-9H2/t11-,12+,14?
InChIKeyJWQLJNVKXQWIBD-ONXXMXGDSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
CID 66840207
3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
CID 66839959
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584
3-[(6-bromo-2-pyridinyl)oxy]-9-azabicyclo[3.3.1]nonane
CID 11695070
3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
CID 66840212
3-[3-(3-chlorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881018
3-[3-(3-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66882259
(1S,5R)-3-(3,5-dimethoxyphenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878565
3-[3-(4-fluorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881407
3-(2-bromo-3-chlorophenoxy)-9-azabicyclo[3.3.1]nonane
CID 66840556
3-(3-bromophenoxy)oxetane
CID 83487082
trans-(1R,2R)-2-(3-bromophenoxy)cyclopentan-1-ol
CID 102735405

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane (CID 58878515) is (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane is Brc1cccc(OC2C[C@H]3CCC[C@@H](C2)N3)c1.
What is the InChIKey of (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is JWQLJNVKXQWIBD-ONXXMXGDSA-N. The full InChI is InChI=1S/C14H18BrNO/c15-10-3-1-6-13(7-10)17-14-8-11-4-2-5-12(9-14)16-11/h1,3,6-7,11-12,14,16H,2,4-5,8-9H2/t11-,12+,14?.
What are the key properties of (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane?
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 296.21 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).