4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C15H20BrNO3 — CID 43397068

IUPAC4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-9(2)15(4,14(19)20)8-13(18)17-12-6-5-11(16)7-10(12)3/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLYSTXNMUDJIUTR-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.83
Rot. Bonds5

About 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43397068) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43397068
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C15H20BrNO3/c1-9(2)15(4,14(19)20)8-13(18)17-12-6-5-11(16)7-10(12)3/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLYSTXNMUDJIUTR-UHFFFAOYSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81287078
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoropropanamide
CID 24701652
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821107
3-amino-N-(4-bromo-2-methylphenyl)butanamide;hydrochloride
CID 119682559
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 99147022
4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60941341
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,2-dimethylbut-3-enamide
CID 122151383
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43397068) is 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is Cc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LYSTXNMUDJIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9(2)15(4,14(19)20)8-13(18)17-12-6-5-11(16)7-10(12)3/h5-7,9H,8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43397068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).