5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid

C14H19NO3 — CID 62964697

IUPAC5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1cccc(C)c1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H19NO3/c1-9(8-13(17)18)7-12(16)15-14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDCAHSZKYFHGBBO-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.74
Rot. Bonds5

About 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid

5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62964697) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62964697
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
SMILESCc1cccc(C)c1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C14H19NO3/c1-9(8-13(17)18)7-12(16)15-14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDCAHSZKYFHGBBO-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

(3S)-N-(2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylbutanamide bromide
CID 155102869
(2R)-2-(dimethylamino)-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 748979
(2R)-4-(2,6-dimethylanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40649608
5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43467206
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
3-methyl-5-oxo-5-(2,4,6-tribromoanilino)pentanoic acid
CID 62965220
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
N-[(1S)-3-(2,6-dimethylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 51870095
5-[(2,5-dimethylpyrrol-1-yl)amino]-3-methyl-5-oxopentanoic acid
CID 79089982
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
4-(2,6-dimethylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 4671023

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid (CID 62964697) is 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid is Cc1cccc(C)c1NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is DCAHSZKYFHGBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(8-13(17)18)7-12(16)15-14-10(2)5-4-6-11(14)3/h4-6,9H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid?
5-(2,6-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-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).