3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid

C13H16ClNO4 — CID 82316984

IUPAC3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8-5-9(2)13(10(14)6-8)15(7-12(18)19)4-3-11(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyABWVCHPCVDLWGG-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.32
Rot. Bonds6

About 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid

3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid (PubChem CID 82316984) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
PubChem CID82316984
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
SMILESCc1cc(C)c(N(CCC(=O)O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8-5-9(2)13(10(14)6-8)15(7-12(18)19)4-3-11(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyABWVCHPCVDLWGG-UHFFFAOYSA-N
XLogP2.32
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319096
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-(2-chloro-4,6-dimethylanilino)propanoic acid
CID 82316593
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 59141966
3-[N-(carboxymethyl)-2,5-dichloroanilino]propanoic acid
CID 82317020
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4,6-trimethylanilino)propanoic acid
CID 50892318
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064

Frequently Asked Questions

What is the IUPAC name of 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid?
The IUPAC name of 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid (CID 82316984) is 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid?
The canonical SMILES for 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid is Cc1cc(C)c(N(CCC(=O)O)CC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid?
The InChIKey is ABWVCHPCVDLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8-5-9(2)13(10(14)6-8)15(7-12(18)19)4-3-11(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid?
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid is sourced from PubChem (CID 82316984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).