4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid

C12H16BrNO3 — CID 103259284

IUPAC4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
SMILESCc1cc(C)c(NCC(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-7-3-8(2)12(10(13)4-7)14-6-9(15)5-11(16)17/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyFLTGOXVSVFYSLW-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.31
Rot. Bonds5

About 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid

4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid (PubChem CID 103259284) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
PubChem CID103259284
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
SMILESCc1cc(C)c(NCC(O)CC(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-7-3-8(2)12(10(13)4-7)14-6-9(15)5-11(16)17/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyFLTGOXVSVFYSLW-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Bromo-4,6-dimethylanilino)-1,1,1-trifluoropropan-2-ol
CID 81522368
4-[4-Bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153667
Ethyl 4-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoate
CID 103239533
4-[4-Bromo-2-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
CID 103239553
4-[3-Bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
CID 103252455
4-(4-Bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoic acid
CID 103267523
4-(5-Bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoic acid
CID 107592907
Ethyl 4-(4-bromo-5-fluoro-2-methylanilino)-3-hydroxybutanoate
CID 113796207
Ethyl 4-(5-bromo-4-fluoro-2-methylanilino)-3-hydroxybutanoate
CID 113978740
1-Bromo-5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
CID 175538711
4-(2-Bromo-4-methylanilino)butanoic acid
CID 18071582
4-(2,6-Dibromo-4-methylanilino)butanoic acid
CID 43244155

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid (CID 103259284) is 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid is Cc1cc(C)c(NCC(O)CC(=O)O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid?
The InChIKey is FLTGOXVSVFYSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7-3-8(2)12(10(13)4-7)14-6-9(15)5-11(16)17/h3-4,9,14-15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid?
4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 103259284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).