1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

C13H17BrO3 — CID 116923287

IUPAC1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCOc1ccc(Br)cc1C(=O)C(CO)C(C)C
InChIInChI=1S/C13H17BrO3/c1-8(2)11(7-15)13(16)10-6-9(14)4-5-12(10)17-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyCOTWNMQOMUZCJG-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.90
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one

1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (PubChem CID 116923287) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
PubChem CID116923287
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
SMILESCOc1ccc(Br)cc1C(=O)C(CO)C(C)C
InChIInChI=1S/C13H17BrO3/c1-8(2)11(7-15)13(16)10-6-9(14)4-5-12(10)17-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyCOTWNMQOMUZCJG-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
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1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113344752
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
CID 142064479
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 115369589
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one (CID 116923287) is 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is COc1ccc(Br)cc1C(=O)C(CO)C(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
The InChIKey is COTWNMQOMUZCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8(2)11(7-15)13(16)10-6-9(14)4-5-12(10)17-3/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one?
1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one has a molecular weight of 301.18 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one is sourced from PubChem (CID 116923287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).