1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene

C17H25BrO2 — CID 107182325

IUPAC1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)C2CCCC2(C)C)cc1OC
InChIInChI=1S/C17H25BrO2/c1-11-9-14(19-4)15(20-5)10-12(11)16(18)13-7-6-8-17(13,2)3/h9-10,13,16H,6-8H2,1-5H3
InChIKeyTXQQWKMVQJOTIY-UHFFFAOYSA-N
MW341.29 g/mol
LogP5.27
Rot. Bonds4

About 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 107182325) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID107182325
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)C2CCCC2(C)C)cc1OC
InChIInChI=1S/C17H25BrO2/c1-11-9-14(19-4)15(20-5)10-12(11)16(18)13-7-6-8-17(13,2)3/h9-10,13,16H,6-8H2,1-5H3
InChIKeyTXQQWKMVQJOTIY-UHFFFAOYSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene 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-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
1-bromo-4-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dimethylbenzene
CID 107182405
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107182571
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene
CID 107183640
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107002722
1-[bromo-(2,2-dimethylcyclopentyl)methyl]naphthalene
CID 107182431
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,2-dimethylcyclopentyl)methanamine
CID 107178296
(2,2-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanamine
CID 107189233
(2,2-dimethylcyclopentyl)-(4-methoxy-3,5-dimethylphenyl)methanamine
CID 107178150
3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
CID 107182444
[(2,2-dimethylcyclopentyl)-(5-fluoro-2-methoxyphenyl)methyl]hydrazine
CID 107194613

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 107182325) is 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)C2CCCC2(C)C)cc1OC.
What is the InChIKey of 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is TXQQWKMVQJOTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-11-9-14(19-4)15(20-5)10-12(11)16(18)13-7-6-8-17(13,2)3/h9-10,13,16H,6-8H2,1-5H3.
What are the key properties of 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 341.29 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 107182325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).