2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane

C12H24BrNO2 — CID 116638332

IUPAC2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane
SMILESCOCCOCCN1CCCCCC1CBr
InChIInChI=1S/C12H24BrNO2/c1-15-9-10-16-8-7-14-6-4-2-3-5-12(14)11-13/h12H,2-11H2,1H3
InChIKeyQHRMBXLKVFZIBL-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.29
Rot. Bonds7

About 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane

2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane (PubChem CID 116638332) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane
PubChem CID116638332
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Name2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane
SMILESCOCCOCCN1CCCCCC1CBr
InChIInChI=1S/C12H24BrNO2/c1-15-9-10-16-8-7-14-6-4-2-3-5-12(14)11-13/h12H,2-11H2,1H3
InChIKeyQHRMBXLKVFZIBL-UHFFFAOYSA-N
XLogP2.29
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidine
CID 113427471
2-(bromomethyl)-1-(2-ethoxyethyl)piperidine
CID 80674315
1-[1-[2-(2-methoxyethoxy)ethyl]azepan-2-yl]propan-2-one
CID 79560356
2-(bromomethyl)-1-(4-methoxybutyl)pyrrolidine
CID 104649764
1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pyrrolidin-2-yl]propan-2-ol
CID 114338597
2-(bromomethyl)-1-[2-(2-methylpropoxy)ethyl]pyrrolidine
CID 106457738
2-(3-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidine
CID 103413123
1-[1-[3-(2-methoxyethoxy)propyl]piperidin-2-yl]propan-2-one
CID 103409848
2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
CID 116638388
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
N-[[1-[2-(3-methoxypropoxy)ethyl]piperidin-2-yl]methyl]ethanamine
CID 103180300
2-(bromomethyl)-1-heptylpiperidine
CID 80673779

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane (CID 116638332) is 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane is COCCOCCN1CCCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane?
The InChIKey is QHRMBXLKVFZIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2/c1-15-9-10-16-8-7-14-6-4-2-3-5-12(14)11-13/h12H,2-11H2,1H3.
What are the key properties of 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane?
2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane has a molecular weight of 294.23 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(2-methoxyethoxy)ethyl]azepane is sourced from PubChem (CID 116638332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).