methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate

C13H18BrNO2 — CID 79630296

IUPACmethyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrNO2/c1-9-7-10(5-6-11(9)14)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeyCCZCEQARBNYCDD-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate

methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate (PubChem CID 79630296) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
PubChem CID79630296
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNc1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrNO2/c1-9-7-10(5-6-11(9)14)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3
InChIKeyCCZCEQARBNYCDD-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromo-3-fluoroanilino)-2,2-dimethylpropanoate
CID 79624702
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
methyl 3-[(2-methoxy-4-pyridinyl)amino]-2,2-dimethylpropanoate
CID 114283843
2-(4-bromo-3-methylanilino)-N-(4-methoxyphenyl)acetamide
CID 9099464
methyl 2,2-dimethyl-3-(pyridin-4-ylamino)propanoate
CID 115233602
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate (CID 79630296) is methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNc1ccc(Br)c(C)c1.
What is the InChIKey of methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate?
The InChIKey is CCZCEQARBNYCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-7-10(5-6-11(9)14)15-8-13(2,3)12(16)17-4/h5-7,15H,8H2,1-4H3.
What are the key properties of methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate?
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate has a molecular weight of 300.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79630296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).