[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol

C14H21BrO3 — CID 112621049

IUPAC[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
SMILESCCCCOCCOc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H21BrO3/c1-3-4-5-17-6-7-18-14-11(2)8-13(15)9-12(14)10-16/h8-9,16H,3-7,10H2,1-2H3
InChIKeyKGNMMRUTXXUCAD-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.45
Rot. Bonds8

About [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol

[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol (PubChem CID 112621049) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
PubChem CID112621049
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
SMILESCCCCOCCOc1c(C)cc(Br)cc1CO
InChIInChI=1S/C14H21BrO3/c1-3-4-5-17-6-7-18-14-11(2)8-13(15)9-12(14)10-16/h8-9,16H,3-7,10H2,1-2H3
InChIKeyKGNMMRUTXXUCAD-UHFFFAOYSA-N
XLogP3.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145
[4-(2-butoxyethoxy)-3,5-dimethylphenyl]methanol
CID 54956081
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
[5-bromo-2-[2-(3-bromophenoxy)ethoxy]-3-methylphenyl]methanol
CID 115962143
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol?
The IUPAC name of [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol (CID 112621049) is [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol.
What is the SMILES notation for [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol?
The canonical SMILES for [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol is CCCCOCCOc1c(C)cc(Br)cc1CO.
What is the InChIKey of [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol?
The InChIKey is KGNMMRUTXXUCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-3-4-5-17-6-7-18-14-11(2)8-13(15)9-12(14)10-16/h8-9,16H,3-7,10H2,1-2H3.
What are the key properties of [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol?
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol has a molecular weight of 317.22 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol is sourced from PubChem (CID 112621049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).