4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid

C14H21NO4 — CID 115220535

IUPAC4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NCCC(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C14H21NO4/c1-9(14(16)17)7-8-15-11-5-6-12(18-3)10(2)13(11)19-4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyXZDBQYSOIKWNOT-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.53
Rot. Bonds7

About 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid

4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid (PubChem CID 115220535) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
PubChem CID115220535
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NCCC(C)C(=O)O)c(OC)c1C
InChIInChI=1S/C14H21NO4/c1-9(14(16)17)7-8-15-11-5-6-12(18-3)10(2)13(11)19-4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17)
InChIKeyXZDBQYSOIKWNOT-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
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

4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
4-(2,4-dimethoxy-3-methylanilino)butan-1-ol
CID 115217383
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
CID 115220532
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
2-(2,4-dimethoxy-3-methylanilino)-2-methylpropanoic acid
CID 115127771
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
4-(4-methoxy-2,3-dimethylanilino)-2,2-dimethylbutanoic acid
CID 115221019
N-(2,4-dimethoxy-3-methylphenyl)-2-oxoacetamide
CID 115165932
N'-(2,4-dimethoxy-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252337
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid (CID 115220535) is 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid is COc1ccc(NCCC(C)C(=O)O)c(OC)c1C.
What is the InChIKey of 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid?
The InChIKey is XZDBQYSOIKWNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(14(16)17)7-8-15-11-5-6-12(18-3)10(2)13(11)19-4/h5-6,9,15H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid?
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 115220535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).