4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid

C14H21NO3 — CID 115219700

IUPAC4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCOc1cc(C)c(NCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-9(5-14(16)17)8-15-12-6-11(3)13(18-4)7-10(12)2/h6-7,9,15H,5,8H2,1-4H3,(H,16,17)
InChIKeyRXGCSOHOOPURDO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.83
Rot. Bonds6

About 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid

4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid (PubChem CID 115219700) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
PubChem CID115219700
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCOc1cc(C)c(NCC(C)CC(=O)O)cc1C
InChIInChI=1S/C14H21NO3/c1-9(5-14(16)17)8-15-12-6-11(3)13(18-4)7-10(12)2/h6-7,9,15H,5,8H2,1-4H3,(H,16,17)
InChIKeyRXGCSOHOOPURDO-UHFFFAOYSA-N
XLogP2.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.83
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-(4-methoxy-2,5-dimethylanilino)acetic acid
CID 82492559
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 115219916
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
1-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2-diamine
CID 115196260
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
3-N-(4-methoxy-2,5-dimethylphenyl)propane-1,2,3-triamine
CID 115119373
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid (CID 115219700) is 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid is COc1cc(C)c(NCC(C)CC(=O)O)cc1C.
What is the InChIKey of 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid?
The InChIKey is RXGCSOHOOPURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(5-14(16)17)8-15-12-6-11(3)13(18-4)7-10(12)2/h6-7,9,15H,5,8H2,1-4H3,(H,16,17).
What are the key properties of 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid?
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 115219700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).