1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C13H18BrN2+ — CID 8717390

IUPAC1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESBrc1ccccc1C[N+]12CCN(CC1)CC2
InChIInChI=1S/C13H18BrN2/c14-13-4-2-1-3-12(13)11-16-8-5-15(6-9-16)7-10-16/h1-4H,5-11H2/q+1
InChIKeyFOZKVVYLGXSYLF-UHFFFAOYSA-N
MW282.20 g/mol
LogP2.10
Rot. Bonds2

About 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 8717390) has the molecular formula C13H18BrN2+ and a molecular weight of 282.20 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID8717390
Molecular FormulaC13H18BrN2+
Molecular Weight282.20 g/mol
Exact Mass281.06
IUPAC Name1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESBrc1ccccc1C[N+]12CCN(CC1)CC2
InChIInChI=1S/C13H18BrN2/c14-13-4-2-1-3-12(13)11-16-8-5-15(6-9-16)7-10-16/h1-4H,5-11H2/q+1
InChIKeyFOZKVVYLGXSYLF-UHFFFAOYSA-N
XLogP2.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191596
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide
CID 158836652
1-[(2-bromophenyl)methyl]-2,8,9-trioxa-5-aza-1-germabicyclo[3.3.3]undecane
CID 16687964
1-[(E)-3-(2-bromophenyl)prop-1-enyl]pyrrolidine
CID 101454658
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
1-[(2-bromophenyl)methyl]diazinane
CID 130961372
4-[1-[(2-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoic acid
CID 156686957
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 64984067
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 8717390) is 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is Brc1ccccc1C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is FOZKVVYLGXSYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN2/c14-13-4-2-1-3-12(13)11-16-8-5-15(6-9-16)7-10-16/h1-4H,5-11H2/q+1.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 282.20 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 8717390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).