1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene

C12H16Br2O2 — CID 104648132

IUPAC1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C12H16Br2O2/c1-15-6-2-3-7-16-11-4-5-12(14)10(8-11)9-13/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyZSDCRDBTTFXOEQ-UHFFFAOYSA-N
MW352.07 g/mol
LogP4.15
Rot. Bonds7

About 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene

1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene (PubChem CID 104648132) has the molecular formula C12H16Br2O2 and a molecular weight of 352.07 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
PubChem CID104648132
Molecular FormulaC12H16Br2O2
Molecular Weight352.07 g/mol
Exact Mass349.95
IUPAC Name1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(Br)c(CBr)c1
InChIInChI=1S/C12H16Br2O2/c1-15-6-2-3-7-16-11-4-5-12(14)10(8-11)9-13/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyZSDCRDBTTFXOEQ-UHFFFAOYSA-N
XLogP4.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180775
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
1-bromo-4-(2-methoxyethoxy)-2-(3-methoxypropyl)benzene
CID 58083361
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
6-(4-bromo-3-ethylphenoxy)hexan-1-ol
CID 166107935
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
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
CID 68744229
CID 68744229
1,2-dibromo-4-(6-bromohexoxy)benzene
CID 141347464
1-(2-bromo-5-methoxyphenyl)-5-methoxypentan-2-ol
CID 65325734

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene (CID 104648132) is 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene is COCCCCOc1ccc(Br)c(CBr)c1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The InChIKey is ZSDCRDBTTFXOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O2/c1-15-6-2-3-7-16-11-4-5-12(14)10(8-11)9-13/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene?
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene has a molecular weight of 352.07 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene is sourced from PubChem (CID 104648132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).