2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid

C13H19NO4 — CID 115127855

IUPAC2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C(C)(C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3,(H,15,16)
InChIKeyYPWBLTZAQLCJOV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds5

About 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid

2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid (PubChem CID 115127855) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
PubChem CID115127855
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
SMILESCOc1ccc(N(C)C(C)(C)C(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3,(H,15,16)
InChIKeyYPWBLTZAQLCJOV-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127836
N-(2,4-dimethoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178639
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
2-(5-ethyl-2-methoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127869
2,4-dimethoxy-N-methyl-N-phenylaniline
CID 122399149
N-(2,4-dimethoxyphenyl)-N-phenylacetamide
CID 101328675
2-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120686315
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
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
2-(2,5-dimethoxyphenyl)-2-[formyl(methyl)amino]propanoic acid
CID 63689078

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid (CID 115127855) is 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid is COc1ccc(N(C)C(C)(C)C(=O)O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
The InChIKey is YPWBLTZAQLCJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,12(15)16)14(3)10-7-6-9(17-4)8-11(10)18-5/h6-8H,1-5H3,(H,15,16).
What are the key properties of 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid?
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115127855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).