4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene

C12H17BrO2 — CID 174571134

IUPAC4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)c(C(C)Br)c(C)c1OC
InChIInChI=1S/C12H17BrO2/c1-7-6-10(14-4)12(15-5)8(2)11(7)9(3)13/h6,9H,1-5H3
InChIKeyJMSSDRRHPMQJMD-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.78
Rot. Bonds3

About 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene

4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene (PubChem CID 174571134) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene
PubChem CID174571134
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)c(C(C)Br)c(C)c1OC
InChIInChI=1S/C12H17BrO2/c1-7-6-10(14-4)12(15-5)8(2)11(7)9(3)13/h6,9H,1-5H3
InChIKeyJMSSDRRHPMQJMD-UHFFFAOYSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3,4-dimethoxy-2,6-dimethylphenyl)ethanol
CID 84689924
2-(6-bromo-3,4-dimethoxy-2-methylphenyl)propan-1-amine
CID 117465253
(1S)-1-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 95423636
2-(6-bromo-3,4-dimethoxy-2-methylphenyl)propan-1-ol
CID 117467054
2,3-dimethoxy-5,6-dimethylphenol
CID 53405608
2-(2-bromo-3,4-dimethoxy-6-methylphenyl)propan-1-ol
CID 117467053
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597
1-iodo-4,5-dimethoxy-2,3-dimethylbenzene
CID 3257155
1-(3,4-dimethoxy-2,6-dimethylphenyl)propan-2-ol
CID 117322324
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550
methane;1,2,3,4-tetramethoxy-5-methylbenzene
CID 157228165
1-(2-bromo-3,6-dimethoxy-4-methylphenyl)ethanamine
CID 117437629

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The IUPAC name of 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene (CID 174571134) is 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene.
What is the SMILES notation for 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The canonical SMILES for 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene is COc1cc(C)c(C(C)Br)c(C)c1OC.
What is the InChIKey of 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene?
The InChIKey is JMSSDRRHPMQJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-7-6-10(14-4)12(15-5)8(2)11(7)9(3)13/h6,9H,1-5H3.
What are the key properties of 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene?
4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene has a molecular weight of 273.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1,2-dimethoxy-3,5-dimethylbenzene is sourced from PubChem (CID 174571134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).