3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid

C13H16ClNO3 — CID 82320541

IUPAC3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-8-4-5-11(6-12(8)14)15(10(3)16)7-9(2)13(17)18/h4-6,9H,7H2,1-3H3,(H,17,18)
InChIKeySLLIJYILRGFDFJ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.72
Rot. Bonds4

About 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid

3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid (PubChem CID 82320541) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
PubChem CID82320541
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
SMILESCC(=O)N(CC(C)C(=O)O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-8-4-5-11(6-12(8)14)15(10(3)16)7-9(2)13(17)18/h4-6,9H,7H2,1-3H3,(H,17,18)
InChIKeySLLIJYILRGFDFJ-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
3-(N-acetyl-3,5-dimethylanilino)-2-methylpropanoic acid
CID 82320537
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
3-[3,4-dimethyl-N-(2-methylpropanoyl)anilino]-2-methylpropanoic acid
CID 82321017
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018
methyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060022
2-(N-acetyl-3-chloro-4-methylanilino)-N-methyl-N-phenylacetamide
CID 113172243
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
tert-butyl N-[2-(N-acetyl-3-chloro-4-methylanilino)ethyl]carbamate
CID 113060024
2-(N-acetyl-3-chloro-4-methylanilino)-N-(4-fluorophenyl)acetamide
CID 113172264
2-(N-acetyl-3-chloro-4-methylanilino)-N-(2-phenylethyl)acetamide
CID 113172202

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid (CID 82320541) is 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid is CC(=O)N(CC(C)C(=O)O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid?
The InChIKey is SLLIJYILRGFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-4-5-11(6-12(8)14)15(10(3)16)7-9(2)13(17)18/h4-6,9H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid?
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).