3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid

C13H17NO3 — CID 82821167

IUPAC3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccc(C)c(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8-5-6-9(2)10(7-8)14-11(15)13(3,4)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyYODBRCFLNGPOHL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.35
Rot. Bonds3

About 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821167) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821167
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccc(C)c(NC(=O)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8-5-6-9(2)10(7-8)14-11(15)13(3,4)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyYODBRCFLNGPOHL-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N'-(2,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108965970
N-(2,5-dimethylphenyl)-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108967888
N-(2,5-dimethylphenyl)-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962157
N-(2,5-dimethylphenyl)-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108967866
2-amino-N-(2,5-dimethylphenyl)-2-methylbutanamide
CID 79797135
methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
N-(2,5-dimethylphenyl)-N'-ethyl-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967923
(2S)-2-amino-N-(2,5-dimethylphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119669266
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 104727936

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821167) is 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid is Cc1ccc(C)c(NC(=O)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is YODBRCFLNGPOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-6-9(2)10(7-8)14-11(15)13(3,4)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).