1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene

C13H18BrClO3 — CID 65175709

IUPAC1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
SMILESCCOCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C13H18BrClO3/c1-3-17-5-4-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyKYJASBDHJUGGPG-UHFFFAOYSA-N
MW337.64 g/mol
LogP4.00
Rot. Bonds8

About 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene

1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene (PubChem CID 65175709) has the molecular formula C13H18BrClO3 and a molecular weight of 337.64 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
PubChem CID65175709
Molecular FormulaC13H18BrClO3
Molecular Weight337.64 g/mol
Exact Mass336.01
IUPAC Name1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
SMILESCCOCCCOc1c(Br)cc(CCl)cc1OC
InChIInChI=1S/C13H18BrClO3/c1-3-17-5-4-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyKYJASBDHJUGGPG-UHFFFAOYSA-N
XLogP4.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 54.00
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-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
1-bromo-5-(chloromethyl)-2-(3-ethylsulfanylpropoxy)-3-methoxybenzene
CID 113473810
5-(chloromethyl)-1,3-dimethoxy-2-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180740
1-bromo-5-(chloromethyl)-2-(cyclopropylmethoxymethoxy)-3-methoxybenzene
CID 106929890
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1-[4-(3-ethoxypropoxy)-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 65176513
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 43622745
1-bromo-5-(chloromethyl)-3-methoxy-2-[(4-methylphenyl)methoxy]benzene
CID 43622701
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene (CID 65175709) is 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene is CCOCCCOc1c(Br)cc(CCl)cc1OC.
What is the InChIKey of 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene?
The InChIKey is KYJASBDHJUGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO3/c1-3-17-5-4-6-18-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene?
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene has a molecular weight of 337.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene is sourced from PubChem (CID 65175709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).