4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

C13H16ClNO3 — CID 115165254

IUPAC4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyTYJKQYLAGYULJU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 115165254) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID115165254
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyTYJKQYLAGYULJU-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(4-chlorophenyl)-N-methylacetamide
CID 12603569
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263
N-(4-chlorophenyl)-N-methyl-3-oxopentanamide
CID 59675998
N-(4-chlorophenyl)-N-methyl-3-oxo-3-phenylpropanamide
CID 4255555
[2-(4-chloro-N-methylanilino)-2-oxoethyl] acetate
CID 134104348
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
[(4-chlorophenyl)-methylcarbamoyl]-methylcarbamic acid
CID 70531059
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
3,3,3-trifluoro-N-methyl-N-(4-methylphenyl)propanamide
CID 141436970
2-(4-chlorophenoxy)-N-(4-fluorophenyl)-N-methylacetamide
CID 94626264
N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 14996846

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 115165254) is 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is CN(C(=O)CC(C)(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is TYJKQYLAGYULJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-11(16)15(3)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 115165254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).