4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid

C15H23NO3 — CID 115221019

IUPAC4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(NCCC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-11(2)13(19-5)7-6-12(10)16-9-8-15(3,4)14(17)18/h6-7,16H,8-9H2,1-5H3,(H,17,18)
InChIKeyAGNICMXPQVRXPU-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.22
Rot. Bonds6

About 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid

4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid (PubChem CID 115221019) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
PubChem CID115221019
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
SMILESCOc1ccc(NCCC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO3/c1-10-11(2)13(19-5)7-6-12(10)16-9-8-15(3,4)14(17)18/h6-7,16H,8-9H2,1-5H3,(H,17,18)
InChIKeyAGNICMXPQVRXPU-UHFFFAOYSA-N
XLogP3.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
CID 115127771
1-N-(4-methoxy-2,3-dimethylphenyl)pentane-1,4-diamine
CID 115203598
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115128091
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
N'-(4-methoxy-2,3-dimethylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199816
4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
4-methoxy-3-(3-methylsulfanylpropylamino)benzoic acid
CID 55229746
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid (CID 115221019) is 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid is COc1ccc(NCCC(C)(C)C(=O)O)c(C)c1C.
What is the InChIKey of 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid?
The InChIKey is AGNICMXPQVRXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-11(2)13(19-5)7-6-12(10)16-9-8-15(3,4)14(17)18/h6-7,16H,8-9H2,1-5H3,(H,17,18).
What are the key properties of 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid?
4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 115221019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).