1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene

C15H20BrClO2 — CID 63432125

IUPAC1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Cl)CC2CCCC2)cc1OC
InChIInChI=1S/C15H20BrClO2/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)7-10-5-3-4-6-10/h8-10,13H,3-7H2,1-2H3
InChIKeyNLAKPKHJBFMNJS-UHFFFAOYSA-N
MW347.68 g/mol
LogP5.33
Rot. Bonds5

About 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene

1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene (PubChem CID 63432125) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
PubChem CID63432125
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Cl)CC2CCCC2)cc1OC
InChIInChI=1S/C15H20BrClO2/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)7-10-5-3-4-6-10/h8-10,13H,3-7H2,1-2H3
InChIKeyNLAKPKHJBFMNJS-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 55.33
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-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-(1-chloro-2-cyclopentylethyl)-1,4-dimethoxybenzene
CID 63429282
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutyl-N-ethylethanamine
CID 103162910
1-(4-bromo-2,5-dimethoxyphenyl)-2-cycloheptylethanamine
CID 105056685
1-(2-bromo-4,5-dimethoxyphenyl)-3-cyclohexylpropan-1-amine
CID 43118223
2-[3-(2-bromo-4,5-dimethoxyphenyl)-3-chloropropyl]oxolane
CID 65158101
(2-bromo-4,5-dimethoxyphenyl)-cyclohexylmethanamine
CID 43118233
2-(1-chloro-2-cyclobutylethyl)-1-methoxy-4-methylbenzene
CID 103165692
1-(2-bromo-4,5-dimethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 63509267
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
(2-bromo-4,5-dimethoxyphenyl)-cyclopropylmethanol
CID 61087765

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene (CID 63432125) is 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene is COc1cc(Br)c(C(Cl)CC2CCCC2)cc1OC.
What is the InChIKey of 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene?
The InChIKey is NLAKPKHJBFMNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-18-14-8-11(12(16)9-15(14)19-2)13(17)7-10-5-3-4-6-10/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene?
1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene has a molecular weight of 347.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-chloro-2-cyclopentylethyl)-4,5-dimethoxybenzene is sourced from PubChem (CID 63432125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).