3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid

C11H14BrNO3 — CID 104643683

IUPAC3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NCC(C)(O)C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-7-5-8(3-4-9(7)12)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeySLUUHQCICCVAEC-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.01
Rot. Bonds4

About 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid

3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643683) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID104643683
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(NCC(C)(O)C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-7-5-8(3-4-9(7)12)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15)
InChIKeySLUUHQCICCVAEC-UHFFFAOYSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643845
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-[(2-bromo-5-methylbenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 81109719
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
3-[(5-bromo-6-methyl-2-pyridinyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061079
4-bromo-N-ethyl-3-methylaniline;hydrochloride
CID 75530858
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid (CID 104643683) is 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid is Cc1cc(NCC(C)(O)C(=O)O)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is SLUUHQCICCVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7-5-8(3-4-9(7)12)13-6-11(2,16)10(14)15/h3-5,13,16H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid?
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).