1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene

C12H17BrO2 — CID 116932278

IUPAC1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
SMILESCOCc1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C12H17BrO2/c1-7-8(2)12(15-5)10(6-14-4)9(3)11(7)13/h6H2,1-5H3
InChIKeyCCCUSQCIQZIZHZ-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.53
Rot. Bonds3

About 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene

1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene (PubChem CID 116932278) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
PubChem CID116932278
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
SMILESCOCc1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C12H17BrO2/c1-7-8(2)12(15-5)10(6-14-4)9(3)11(7)13/h6H2,1-5H3
InChIKeyCCCUSQCIQZIZHZ-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclobutan-1-amine
CID 116926550
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115261045
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene?
The IUPAC name of 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene (CID 116932278) is 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene?
The canonical SMILES for 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene is COCc1c(C)c(Br)c(C)c(C)c1OC.
What is the InChIKey of 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene?
The InChIKey is CCCUSQCIQZIZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-7-8(2)12(15-5)10(6-14-4)9(3)11(7)13/h6H2,1-5H3.
What are the key properties of 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene?
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene has a molecular weight of 273.17 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene is sourced from PubChem (CID 116932278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).