5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H20BrNO3 — CID 47303447

IUPAC5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20BrNO3/c1-9-5-11(16)6-10(2)14(9)17-12(18)7-15(3,4)8-13(19)20/h5-6H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMBQKADUDJHWJAP-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.90
Rot. Bonds5

About 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 47303447) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID47303447
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H20BrNO3/c1-9-5-11(16)6-10(2)14(9)17-12(18)7-15(3,4)8-13(19)20/h5-6H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMBQKADUDJHWJAP-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339
5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 106953481
N-(4-bromo-2,6-dimethylphenyl)-2-methoxyacetamide
CID 60794685
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894509
tert-butyl 4-(4-bromo-2,6-dimethylanilino)-4-oxobutanoate
CID 106706698
N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 63681085
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
N-(4-bromo-2,6-dimethylphenyl)-2-methoxy-2-methylpropanamide
CID 103020703
3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643845
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114049207
N-(4-bromo-2,6-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 123313382

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 47303447) is 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(Br)cc(C)c1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is MBQKADUDJHWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9-5-11(16)6-10(2)14(9)17-12(18)7-15(3,4)8-13(19)20/h5-6H,7-8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 47303447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).