1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene

C14H20BrClO3 — CID 103405049

IUPAC1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
SMILESCOCCOCCCOC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO3/c1-17-8-9-18-6-3-7-19-14(11-15)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyZZVAQTIOZKOQAI-UHFFFAOYSA-N
MW351.67 g/mol
LogP3.85
Rot. Bonds10

About 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene

1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene (PubChem CID 103405049) has the molecular formula C14H20BrClO3 and a molecular weight of 351.67 g/mol. Its IUPAC name is 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
PubChem CID103405049
Molecular FormulaC14H20BrClO3
Molecular Weight351.67 g/mol
Exact Mass350.03
IUPAC Name1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
SMILESCOCCOCCCOC(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H20BrClO3/c1-17-8-9-18-6-3-7-19-14(11-15)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyZZVAQTIOZKOQAI-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

1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
N-[2-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]ethyl]cyclopropanamine
CID 104565658
1-[2-bromo-1-(3-phenylpropoxy)ethyl]-3-chlorobenzene
CID 63473880
1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
1-[2-bromo-1-(2-methylpropoxy)ethyl]-3-chlorobenzene
CID 62112370
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721510
2-(3-chlorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412633
2-(3-bromophenyl)-2-[3-(2-methoxyethoxy)propoxy]-N-methylethanamine
CID 103405191
1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
CID 103405052
1-[2-bromo-1-[2-(3-methoxypropoxy)ethoxy]ethyl]-2-chlorobenzene
CID 103180209

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene (CID 103405049) is 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene is COCCOCCCOC(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene?
The InChIKey is ZZVAQTIOZKOQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO3/c1-17-8-9-18-6-3-7-19-14(11-15)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of 1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene?
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-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-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene is sourced from PubChem (CID 103405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).