3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C16H23BrN2O — CID 79090456

IUPAC3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(CCOc1ccc(Br)cc1)CC2
InChIInChI=1S/C16H23BrN2O/c1-18-14-4-5-15(18)12-19(9-8-14)10-11-20-16-6-2-13(17)3-7-16/h2-3,6-7,14-15H,4-5,8-12H2,1H3
InChIKeyGDHZMVSCZACFQD-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.00
Rot. Bonds4

About 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79090456) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79090456
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(CCOc1ccc(Br)cc1)CC2
InChIInChI=1S/C16H23BrN2O/c1-18-14-4-5-15(18)12-19(9-8-14)10-11-20-16-6-2-13(17)3-7-16/h2-3,6-7,14-15H,4-5,8-12H2,1H3
InChIKeyGDHZMVSCZACFQD-UHFFFAOYSA-N
XLogP3.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethoxy]benzonitrile
CID 79084884
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperidine
CID 63456489
1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
2-[2-(4-bromophenoxy)ethyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862695
1-[2-(4-bromophenoxy)ethyl]-4-ethoxypiperidine
CID 61224076
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
CID 104977117
[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]methanol
CID 60768272
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79090456) is 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(CCOc1ccc(Br)cc1)CC2.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is GDHZMVSCZACFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18-14-4-5-15(18)12-19(9-8-14)10-11-20-16-6-2-13(17)3-7-16/h2-3,6-7,14-15H,4-5,8-12H2,1H3.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 339.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79090456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).