1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene

C18H21BrO2 — CID 63441842

IUPAC1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-17(19)16-8-7-15(20-3)11-18(16)21-4/h5-9,11,17H,10H2,1-4H3
InChIKeyNNBXHDROTKOYNQ-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.00
Rot. Bonds5

About 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene

1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene (PubChem CID 63441842) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
PubChem CID63441842
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
SMILESCOc1ccc(C(Br)Cc2ccc(C)c(C)c2)c(OC)c1
InChIInChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-17(19)16-8-7-15(20-3)11-18(16)21-4/h5-9,11,17H,10H2,1-4H3
InChIKeyNNBXHDROTKOYNQ-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 62537327
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,4-dimethoxybenzene
CID 63441796
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
1-(2-bromo-5-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538802
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211
1-(4-bromo-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 115370058
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methoxyphenyl]ethanamine
CID 82002712
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methoxyphenyl]ethanol
CID 82003422

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene?
The IUPAC name of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene (CID 63441842) is 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene?
The canonical SMILES for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene is COc1ccc(C(Br)Cc2ccc(C)c(C)c2)c(OC)c1.
What is the InChIKey of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene?
The InChIKey is NNBXHDROTKOYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-12-5-6-14(9-13(12)2)10-17(19)16-8-7-15(20-3)11-18(16)21-4/h5-9,11,17H,10H2,1-4H3.
What are the key properties of 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene?
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene is sourced from PubChem (CID 63441842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).