5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

C14H18ClNO3 — CID 5070588

IUPAC5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9-4-5-10(15)6-11(9)16-12(17)7-14(2,3)8-13(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFYGMERCYTNIKCP-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.48
Rot. Bonds5

About 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 5070588) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID5070588
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-9-4-5-10(15)6-11(9)16-12(17)7-14(2,3)8-13(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFYGMERCYTNIKCP-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60708253
N-(5-chloro-2-methylphenyl)-3-hydroxy-3-phenylbutanamide
CID 110024296
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
5-[5-chloro-2-(ethylcarbamoyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 51088112
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
5-(4-hydroxy-2,5-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 106953481
N-(5-chloro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604822
N-(5-chloro-2-methylphenyl)-2-(2,2-dimethylpropylamino)acetamide
CID 61165845
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791570
2-(4-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 26507073
N-(5-chloro-2-methylphenyl)-2-[(2-hydroxy-2-methylpropyl)amino]acetamide
CID 65106525
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 2349949

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 5070588) is 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is Cc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is FYGMERCYTNIKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-4-5-10(15)6-11(9)16-12(17)7-14(2,3)8-13(18)19/h4-6H,7-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 5070588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).