2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C14H19BrN2O3 — CID 62821107

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9-7-10(15)5-6-11(9)16-12(18)8-17(4)14(2,3)13(19)20/h5-7H,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyJZOYKFBFLFBRIG-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.49
Rot. Bonds5

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62821107) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID62821107
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-9-7-10(15)5-6-11(9)16-12(18)8-17(4)14(2,3)13(19)20/h5-7H,8H2,1-4H3,(H,16,18)(H,19,20)
InChIKeyJZOYKFBFLFBRIG-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974436
N-(4-bromo-2-methylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 26943608
2-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820409
2-[acetyl(cyclopropyl)amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 113158463
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 9303536
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
2-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 62822506

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 62821107) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid is Cc1cc(Br)ccc1NC(=O)CN(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is JZOYKFBFLFBRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-7-10(15)5-6-11(9)16-12(18)8-17(4)14(2,3)13(19)20/h5-7H,8H2,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62821107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).