methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate

C12H16BrNO3 — CID 104643651

IUPACmethyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO3/c1-8-6-9(13)4-5-10(8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3
InChIKeyVCIJCCIIKOCCNC-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643651) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643651
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Br)cc1C
InChIInChI=1S/C12H16BrNO3/c1-8-6-9(13)4-5-10(8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3
InChIKeyVCIJCCIIKOCCNC-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
methyl 3-(4-bromo-2-chloroanilino)-2,2-dimethylpropanoate
CID 79624436
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
methyl 3-[(4-bromo-2-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoate
CID 122146105
methyl 3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643931
methyl 3-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-2-hydroxy-2-methylpropanoate
CID 83131109
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
4-bromo-N-ethyl-2-methylaniline
CID 23053407

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate (CID 104643651) is methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(Br)cc1C.
What is the InChIKey of methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is VCIJCCIIKOCCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8-6-9(13)4-5-10(8)14-7-12(2,16)11(15)17-3/h4-6,14,16H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 302.17 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).