2-(2,5-dimethoxy-N-methylanilino)propanoic acid

C12H17NO4 — CID 117041801

IUPAC2-(2,5-dimethoxy-N-methylanilino)propanoic acid
SMILESCOc1ccc(OC)c(N(C)C(C)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13(2)10-7-9(16-3)5-6-11(10)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyCPQIDIJGYJGWQK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.61
Rot. Bonds5

About 2-(2,5-dimethoxy-N-methylanilino)propanoic acid

2-(2,5-dimethoxy-N-methylanilino)propanoic acid (PubChem CID 117041801) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methylanilino)propanoic acid
PubChem CID117041801
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(2,5-dimethoxy-N-methylanilino)propanoic acid
SMILESCOc1ccc(OC)c(N(C)C(C)C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-8(12(14)15)13(2)10-7-9(16-3)5-6-11(10)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyCPQIDIJGYJGWQK-UHFFFAOYSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
(2,5-dimethoxyphenyl)-propan-2-ylcarbamic acid
CID 57363242
(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
2-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
3-N-(2,5-dimethoxyphenyl)-3-N-methylbutane-1,3-diamine
CID 112510147
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
CID 115136466
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190
(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
CID 100522260
dimethyl 2,5-bis(2,5-dimethoxy-N-methylanilino)benzene-1,4-dicarboxylate
CID 21058626
N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methylanilino)propanoic acid?
The IUPAC name of 2-(2,5-dimethoxy-N-methylanilino)propanoic acid (CID 117041801) is 2-(2,5-dimethoxy-N-methylanilino)propanoic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methylanilino)propanoic acid?
The canonical SMILES for 2-(2,5-dimethoxy-N-methylanilino)propanoic acid is COc1ccc(OC)c(N(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-N-methylanilino)propanoic acid?
The InChIKey is CPQIDIJGYJGWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(12(14)15)13(2)10-7-9(16-3)5-6-11(10)17-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of 2-(2,5-dimethoxy-N-methylanilino)propanoic acid?
2-(2,5-dimethoxy-N-methylanilino)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methylanilino)propanoic acid is sourced from PubChem (CID 117041801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).