1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene

C14H20BrClO3 — CID 103180209

IUPAC1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
SMILESCOCCCOCCOC(CBr)c1ccccc1Cl
InChIInChI=1S/C14H20BrClO3/c1-17-7-4-8-18-9-10-19-14(11-15)12-5-2-3-6-13(12)16/h2-3,5-6,14H,4,7-11H2,1H3
InChIKeyNEJARXYCJPLYBB-UHFFFAOYSA-N
MW351.67 g/mol
LogP3.85
Rot. Bonds10

About 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene

1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene (PubChem CID 103180209) has the molecular formula C14H20BrClO3 and a molecular weight of 351.67 g/mol. Its IUPAC name is 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
PubChem CID103180209
Molecular FormulaC14H20BrClO3
Molecular Weight351.67 g/mol
Exact Mass350.03
IUPAC Name1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
SMILESCOCCCOCCOC(CBr)c1ccccc1Cl
InChIInChI=1S/C14H20BrClO3/c1-17-7-4-8-18-9-10-19-14(11-15)12-5-2-3-6-13(12)16/h2-3,5-6,14H,4,7-11H2,1H3
InChIKeyNEJARXYCJPLYBB-UHFFFAOYSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 53.85
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-(2-chlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]-N-methylethanamine
CID 103180434
1-chloro-2-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]benzene
CID 103405085
1-[2-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]-2-chlorobenzene
CID 112589307
1-bromo-2-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62106912
2-(2-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412655
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
N-[2-(2-butoxyethoxy)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 62110711
1-chloro-2-[1-(2-ethoxyethoxy)-2-iodoethyl]benzene
CID 114772636
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
2-(4-chlorophenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanamine
CID 103176974
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-2-fluorobenzene
CID 63684700
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-fluorobenzene
CID 104565575

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene (CID 103180209) is 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene is COCCCOCCOC(CBr)c1ccccc1Cl.
What is the InChIKey of 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene?
The InChIKey is NEJARXYCJPLYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO3/c1-17-7-4-8-18-9-10-19-14(11-15)12-5-2-3-6-13(12)16/h2-3,5-6,14H,4,7-11H2,1H3.
What are the key properties of 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene?
1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene has a molecular weight of 351.67 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene is sourced from PubChem (CID 103180209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).