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

C17H25BrO2 — CID 107183640

IUPAC4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)C2CCCC2(C)C)cc1OC
InChIInChI=1S/C17H25BrO2/c1-17(2)9-5-6-13(17)14(18)10-12-7-8-15(19-3)16(11-12)20-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyAYBZVWVFCLPTNT-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.84
Rot. Bonds5

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

4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene (PubChem CID 107183640) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene
PubChem CID107183640
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)C2CCCC2(C)C)cc1OC
InChIInChI=1S/C17H25BrO2/c1-17(2)9-5-6-13(17)14(18)10-12-7-8-15(19-3)16(11-12)20-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyAYBZVWVFCLPTNT-UHFFFAOYSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.84
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

4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232
4-[2-bromo-2-(2-methylcyclopentyl)ethyl]-1,2-dimethoxybenzene
CID 107183641
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
2-(5-bromo-2-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethanamine
CID 107188007
2-(3,4-dimethoxyphenyl)-1-(1-methylcyclohexyl)ethanamine
CID 106827566
1-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-2-methylbenzene
CID 107183698
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3-dimethylcyclopentan-1-amine
CID 115897346
2-(5-chloro-2-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)-N-methylethanamine
CID 107188374
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanamine
CID 60865346
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
[2-(5-chloro-2-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethyl]hydrazine
CID 107193657

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene (CID 107183640) is 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene is COc1ccc(CC(Br)C2CCCC2(C)C)cc1OC.
What is the InChIKey of 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene?
The InChIKey is AYBZVWVFCLPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-17(2)9-5-6-13(17)14(18)10-12-7-8-15(19-3)16(11-12)20-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene?
4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene has a molecular weight of 341.29 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 107183640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).