2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid

C14H21NO3 — CID 115127764

IUPAC2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
SMILESCOc1c(C)cc(NC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C14H21NO3/c1-8-7-11(15-14(4,5)13(16)17)9(2)10(3)12(8)18-6/h7,15H,1-6H3,(H,16,17)
InChIKeyMLBUEFGFKNJAGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.90
Rot. Bonds4

About 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid

2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid (PubChem CID 115127764) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
PubChem CID115127764
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid
SMILESCOc1c(C)cc(NC(C)(C)C(=O)O)c(C)c1C
InChIInChI=1S/C14H21NO3/c1-8-7-11(15-14(4,5)13(16)17)9(2)10(3)12(8)18-6/h7,15H,1-6H3,(H,16,17)
InChIKeyMLBUEFGFKNJAGB-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.90
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

2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
CID 115127742
2-[(4-methoxy-2,3,5-trimethylphenyl)methylamino]-2-methylpropanoic acid
CID 115127967
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
CID 115127771
3-(4-methoxy-2,3,5-trimethylanilino)-3-methylbutan-1-ol
CID 115133837
methyl 2-(4-methoxy-2,3,5-trimethylanilino)acetate
CID 115232672
2-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropanoic acid
CID 82291650
1-N-(4-methoxy-2,3,5-trimethylphenyl)-2-methylpropane-1,2-diamine
CID 115135651
2-amino-3-(4-methoxy-2,3,5-trimethylanilino)propanoic acid
CID 115240470
N-(4-methoxy-2,3,5-trimethylphenyl)-3-(methylamino)propanamide
CID 96676162
3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
4-methoxy-N-(methoxymethyl)-2,3,5-trimethylaniline
CID 115258230
3-(4-methoxy-2,3,5-trimethylphenyl)-3-methylbutan-2-one
CID 82290788

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid (CID 115127764) is 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid is COc1c(C)cc(NC(C)(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid?
The InChIKey is MLBUEFGFKNJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-7-11(15-14(4,5)13(16)17)9(2)10(3)12(8)18-6/h7,15H,1-6H3,(H,16,17).
What are the key properties of 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid?
2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,3,5-trimethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 115127764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).