2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid

C12H15BrO3 — CID 62398436

IUPAC2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-7(2)10(12(15)16)11(14)8-5-3-4-6-9(8)13/h3-7,10-11,14H,1-2H3,(H,15,16)
InChIKeyDEJGUOAOXCEQOE-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.84
Rot. Bonds4

About 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid

2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 62398436) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID62398436
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-7(2)10(12(15)16)11(14)8-5-3-4-6-9(8)13/h3-7,10-11,14H,1-2H3,(H,15,16)
InChIKeyDEJGUOAOXCEQOE-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
2-[(2,3-dimethylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62396265
2-(3-bromo-2-fluorophenyl)propanoic acid
CID 83723745
(1R,2S)-2-amino-1-(2-bromophenyl)-3-methylbutan-1-ol
CID 95465505
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
CID 115960370
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
3,5-bis(2-bromophenyl)-2,6-dimethylheptan-4-one
CID 141224766
2-[hydroxy-(4-phenylphenyl)methyl]-3-methylbutanoic acid
CID 62396839
[(1R,2S)-1-(2-bromophenyl)-1-hydroxypropan-2-yl]-triphenylphosphanium
CID 102140054
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid (CID 62398436) is 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(O)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is DEJGUOAOXCEQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(2)10(12(15)16)11(14)8-5-3-4-6-9(8)13/h3-7,10-11,14H,1-2H3,(H,15,16).
What are the key properties of 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 287.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 62398436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).