5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid

C14H19NO3 — CID 62965721

IUPAC5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(C)c(NC(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-11(3)12(6-9)15-13(16)7-10(2)8-14(17)18/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHBIJVXRXGLCSJJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.74
Rot. Bonds5

About 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid

5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965721) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965721
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1ccc(C)c(NC(=O)CC(C)CC(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-4-5-11(3)12(6-9)15-13(16)7-10(2)8-14(17)18/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyHBIJVXRXGLCSJJ-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 114257128
5-(5-acetamido-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62964215
3-methyl-5-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxopentanoic acid
CID 62963858
3-amino-N-(2,5-dimethylphenyl)butanamide
CID 60835673
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 2857117
(3R)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-3-methylbutanamide
CID 7315903
5-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82683861
5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964709
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 62966092
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid (CID 62965721) is 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid is Cc1ccc(C)c(NC(=O)CC(C)CC(=O)O)c1.
What is the InChIKey of 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is HBIJVXRXGLCSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-4-5-11(3)12(6-9)15-13(16)7-10(2)8-14(17)18/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid?
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).