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

C18H27BrO2 — CID 107182324

IUPAC1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)C2CCCCC2(C)C)cc1OC
InChIInChI=1S/C18H27BrO2/c1-12-10-15(20-4)16(21-5)11-13(12)17(19)14-8-6-7-9-18(14,2)3/h10-11,14,17H,6-9H2,1-5H3
InChIKeyFHKHCUKXOSHTNN-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.66
Rot. Bonds4

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

1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 107182324) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID107182324
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)C2CCCCC2(C)C)cc1OC
InChIInChI=1S/C18H27BrO2/c1-12-10-15(20-4)16(21-5)11-13(12)17(19)14-8-6-7-9-18(14,2)3/h10-11,14,17H,6-9H2,1-5H3
InChIKeyFHKHCUKXOSHTNN-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.66
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-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
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
(2,2-dimethylcyclohexyl)-(2,4,5-trimethylphenyl)methanamine
CID 107189233
3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
CID 107182289
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107002722
(4-bromo-2,5-dimethylphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177827
(2,2-dimethylcyclohexyl)-(2-methoxyphenyl)methanol
CID 107191971
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
1-(2,2-dimethylcyclohexyl)-1-(5-fluoro-2-methoxyphenyl)-N-methylmethanamine
CID 107177273
4-[2-bromo-2-(2,2-dimethylcyclopentyl)ethyl]-1,2-dimethoxybenzene
CID 107183640
(5-chloro-2-methoxyphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107178190

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 107182324) is 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)C2CCCCC2(C)C)cc1OC.
What is the InChIKey of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is FHKHCUKXOSHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-12-10-15(20-4)16(21-5)11-13(12)17(19)14-8-6-7-9-18(14,2)3/h10-11,14,17H,6-9H2,1-5H3.
What are the key properties of 1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 355.32 g/mol, XLogP of 5.66, 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-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 107182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).