4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H17Cl2NO3 — CID 65467753

IUPAC4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySRZRGFZSNSEKBT-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.07
Rot. Bonds5

About 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 65467753) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID65467753
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySRZRGFZSNSEKBT-UHFFFAOYSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
N-(2-amino-6-chlorophenyl)-3,3-dimethylbutanamide
CID 62083909
N-(2,6-dichlorophenyl)-3-methylbutanamide
CID 849070
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
(2R)-2-[[3-(2,6-dichloroanilino)-3-oxopropyl]amino]propanoic acid
CID 83194749
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
N,N'-bis(2,6-dichlorophenyl)butanediamide
CID 1010966
4-[4-(dimethylamino)anilino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43616937
N-(2,6-dichlorophenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706093
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 65467753) is 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is SRZRGFZSNSEKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(2)14(3,13(19)20)7-11(18)17-12-9(15)5-4-6-10(12)16/h4-6,8H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 318.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 65467753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).