1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol

C17H25BrO2 — CID 63409095

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESCOc1ccc(CC2(O)CC(C)CC(C)(C)C2)cc1Br
InChIInChI=1S/C17H25BrO2/c1-12-8-16(2,3)11-17(19,9-12)10-13-5-6-15(20-4)14(18)7-13/h5-7,12,19H,8-11H2,1-4H3
InChIKeyGTABFSXDHRUKPK-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.58
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol

1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol (PubChem CID 63409095) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
PubChem CID63409095
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
SMILESCOc1ccc(CC2(O)CC(C)CC(C)(C)C2)cc1Br
InChIInChI=1S/C17H25BrO2/c1-12-8-16(2,3)11-17(19,9-12)10-13-5-6-15(20-4)14(18)7-13/h5-7,12,19H,8-11H2,1-4H3
InChIKeyGTABFSXDHRUKPK-UHFFFAOYSA-N
XLogP4.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
1-[(2-bromo-4-fluorophenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147475
1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932489
1-[(5-bromothiophen-2-yl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 65147426
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
CID 65074970
1-[(3-fluoro-4-methoxyphenyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663938
2-[(3-bromo-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65019830
3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
CID 112571335
[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 55106776
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol (CID 63409095) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol is COc1ccc(CC2(O)CC(C)CC(C)(C)C2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol?
The InChIKey is GTABFSXDHRUKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-12-8-16(2,3)11-17(19,9-12)10-13-5-6-15(20-4)14(18)7-13/h5-7,12,19H,8-11H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol?
1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol has a molecular weight of 341.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 63409095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).