1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene

C13H18BrClO3 — CID 103410432

IUPAC1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCOCCOCCCOc1c(Br)cccc1CCl
InChIInChI=1S/C13H18BrClO3/c1-16-8-9-17-6-3-7-18-13-11(10-15)4-2-5-12(13)14/h2,4-5H,3,6-10H2,1H3
InChIKeyAZNQIVAYZICIDJ-UHFFFAOYSA-N
MW337.64 g/mol
LogP3.62
Rot. Bonds9

About 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene

1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene (PubChem CID 103410432) has the molecular formula C13H18BrClO3 and a molecular weight of 337.64 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
PubChem CID103410432
Molecular FormulaC13H18BrClO3
Molecular Weight337.64 g/mol
Exact Mass336.01
IUPAC Name1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
SMILESCOCCOCCCOc1c(Br)cccc1CCl
InChIInChI=1S/C13H18BrClO3/c1-16-8-9-17-6-3-7-18-13-11(10-15)4-2-5-12(13)14/h2,4-5H,3,6-10H2,1H3
InChIKeyAZNQIVAYZICIDJ-UHFFFAOYSA-N
XLogP3.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 53.62
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

1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
3-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 104563415
1-(bromomethyl)-3-ethoxy-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410402
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103400825
1-bromo-2-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 15050628
3-(2,6-dibromophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62599508
1-(chloromethyl)-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410378

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene (CID 103410432) is 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene is COCCOCCCOc1c(Br)cccc1CCl.
What is the InChIKey of 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene?
The InChIKey is AZNQIVAYZICIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO3/c1-16-8-9-17-6-3-7-18-13-11(10-15)4-2-5-12(13)14/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene?
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene has a molecular weight of 337.64 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene is sourced from PubChem (CID 103410432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).