1-(1-bromoethyl)-2,3,4-trimethoxybenzene

C11H15BrO3 — CID 61096403

IUPAC1-(1-bromoethyl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)Br)c(OC)c1OC
InChIInChI=1S/C11H15BrO3/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-7H,1-4H3
InChIKeyMBGKGKZIOHDDLM-UHFFFAOYSA-N
MW275.14 g/mol
LogP3.17
Rot. Bonds4

About 1-(1-bromoethyl)-2,3,4-trimethoxybenzene

1-(1-bromoethyl)-2,3,4-trimethoxybenzene (PubChem CID 61096403) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2,3,4-trimethoxybenzene
PubChem CID61096403
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name1-(1-bromoethyl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(C)Br)c(OC)c1OC
InChIInChI=1S/C11H15BrO3/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-7H,1-4H3
InChIKeyMBGKGKZIOHDDLM-UHFFFAOYSA-N
XLogP3.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 83934039
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
CID 61096002
1-[(1S)-1-bromoethyl]-3-[(1R)-1-bromoethyl]-2-methoxybenzene
CID 676972
1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
CID 174526673
2-bromo-3-[bromo-(2,3,4-trimethoxyphenyl)methyl]furan
CID 106855607
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
3-[bromo-(2,3,4-trimethoxyphenyl)methyl]-2,5-dimethylthiophene
CID 61098951
2-propan-2-yloxy-1-(2,3,4-trimethoxyphenyl)ethanol
CID 79566977
1-[(Z)-hex-4-en-2-yl]-2,3,4-trimethoxybenzene
CID 83934116
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-(1-bromoethyl)-2,3,4-trimethoxybenzene (CID 61096403) is 1-(1-bromoethyl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-(1-bromoethyl)-2,3,4-trimethoxybenzene is COc1ccc(C(C)Br)c(OC)c1OC.
What is the InChIKey of 1-(1-bromoethyl)-2,3,4-trimethoxybenzene?
The InChIKey is MBGKGKZIOHDDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO3/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-7H,1-4H3.
What are the key properties of 1-(1-bromoethyl)-2,3,4-trimethoxybenzene?
1-(1-bromoethyl)-2,3,4-trimethoxybenzene has a molecular weight of 275.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 61096403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).