1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol

C17H25BrO — CID 114458586

IUPAC1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol
SMILESCc1cc(C(O)CC2CCCCCC2)c(C)cc1Br
InChIInChI=1S/C17H25BrO/c1-12-10-16(18)13(2)9-15(12)17(19)11-14-7-5-3-4-6-8-14/h9-10,14,17,19H,3-8,11H2,1-2H3
InChIKeyDFCRPQMDXYAWDB-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.46
Rot. Bonds3

About 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol

1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol (PubChem CID 114458586) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol
PubChem CID114458586
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol
SMILESCc1cc(C(O)CC2CCCCCC2)c(C)cc1Br
InChIInChI=1S/C17H25BrO/c1-12-10-16(18)13(2)9-15(12)17(19)11-14-7-5-3-4-6-8-14/h9-10,14,17,19H,3-8,11H2,1-2H3
InChIKeyDFCRPQMDXYAWDB-UHFFFAOYSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-methylphenyl)-2-cyclopentylethanol
CID 115789681
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-dimethylbenzene
CID 103165895
1-(4-bromo-3-methylphenyl)-2-cyclohexylethanol
CID 81447995
2-cyclohexyl-1-(2,5-dibromo-4-methylphenyl)ethanamine
CID 81473835
2-cyclobutyl-1-(4,5-dimethoxy-2-methylphenyl)ethanol
CID 103165429
1-(3-bromo-2-methylphenyl)-2-cyclopentylethanol
CID 115789811
2-cyclopentyl-1-(5-fluoro-2-methylphenyl)ethanol
CID 62608273
2-cyclohexyl-1-(2-methylthiophen-3-yl)ethanol
CID 102829334
1-(5-bromo-2-methylphenyl)-2-cyclopropylethanol
CID 115803918
2-(thian-4-yl)-1-(2,4,5-trimethylphenyl)ethanol
CID 105103480
1-(2-bromo-5-chlorophenyl)-2-cyclohexylethanol
CID 66156275
1-(5-chloro-2-methylphenyl)-2-cyclobutylethanol
CID 115802584

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol?
The IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol (CID 114458586) is 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol.
What is the SMILES notation for 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol?
The canonical SMILES for 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol is Cc1cc(C(O)CC2CCCCCC2)c(C)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol?
The InChIKey is DFCRPQMDXYAWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-12-10-16(18)13(2)9-15(12)17(19)11-14-7-5-3-4-6-8-14/h9-10,14,17,19H,3-8,11H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol?
1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol has a molecular weight of 325.29 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethylphenyl)-2-cycloheptylethanol is sourced from PubChem (CID 114458586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).