3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid

C12H16BrNO3 — CID 104643845

IUPAC3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)cc(C)c1NCC(C)(O)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-4-9(13)5-8(2)10(7)14-6-12(3,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16)
InChIKeyDPADRXQFBVCAPA-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.31
Rot. Bonds4

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

3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643845) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID104643845
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)cc(C)c1NCC(C)(O)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-7-4-9(13)5-8(2)10(7)14-6-12(3,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16)
InChIKeyDPADRXQFBVCAPA-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071519
2-hydroxy-2-methyl-3-(2,4,6-trichloroanilino)propanoic acid
CID 104643883
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-(2-bromo-6-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 107599328
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47303447
2-(4-bromo-2,6-dimethylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 61063414
N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 63681085
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid (CID 104643845) is 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid is Cc1cc(Br)cc(C)c1NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is DPADRXQFBVCAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7-4-9(13)5-8(2)10(7)14-6-12(3,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid?
3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).