5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene

C18H21BrO2 — CID 83047614

IUPAC5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCCOc1ccccc1C(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C18H21BrO2/c1-5-21-16-9-7-6-8-15(16)17(19)14-10-12(2)18(20-4)13(3)11-14/h6-11,17H,5H2,1-4H3
InChIKeyIDTWCIVYAURSGG-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.20
Rot. Bonds5

About 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene

5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 83047614) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID83047614
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCCOc1ccccc1C(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C18H21BrO2/c1-5-21-16-9-7-6-8-15(16)17(19)14-10-12(2)18(20-4)13(3)11-14/h6-11,17H,5H2,1-4H3
InChIKeyIDTWCIVYAURSGG-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.20
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

1-[bromo-(2-ethoxyphenyl)methyl]-4-methoxybenzene
CID 12875474
3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methylfuran
CID 83068075
2-[bromo-(2-ethoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434940
1-[bromo-(2-ethoxyphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443200
5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068657
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394
5-[bromo-(2-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097281
1-(4-bromo-3-methylphenyl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853693
5-[bromo-(2,4-dichlorophenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068733
1-(2-ethoxyphenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 65298862
5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
CID 83067846
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene (CID 83047614) is 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene is CCOc1ccccc1C(Br)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is IDTWCIVYAURSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-5-21-16-9-7-6-8-15(16)17(19)14-10-12(2)18(20-4)13(3)11-14/h6-11,17H,5H2,1-4H3.
What are the key properties of 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene?
5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 349.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-ethoxyphenyl)methyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).