1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene

C13H18Br2O3 — CID 103180775

IUPAC1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C13H18Br2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyMVKNPURTFGEVRR-UHFFFAOYSA-N
MW382.09 g/mol
LogP3.78
Rot. Bonds9

About 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene

1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene (PubChem CID 103180775) has the molecular formula C13H18Br2O3 and a molecular weight of 382.09 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
PubChem CID103180775
Molecular FormulaC13H18Br2O3
Molecular Weight382.09 g/mol
Exact Mass379.96
IUPAC Name1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C13H18Br2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,10H2,1H3
InChIKeyMVKNPURTFGEVRR-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.09
LogP ≤ 53.78
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-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
CID 103181894
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene
CID 58083361
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
1-bromo-3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]benzene
CID 103404159
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
[2-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 107275281
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103176798
1-iodo-3-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103179889
(1R)-1-[2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 107718203

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene (CID 103180775) is 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene is COCCCOCCOc1ccc(Br)c(CBr)c1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene?
The InChIKey is MVKNPURTFGEVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene?
1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene has a molecular weight of 382.09 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene is sourced from PubChem (CID 103180775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).