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

C15H23NO3 — CID 115250182

IUPAC2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
SMILESCOc1cc(C)c(C)cc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-9(2)12(15(17)18)8-16-13-6-10(3)11(4)7-14(13)19-5/h6-7,9,12,16H,8H2,1-5H3,(H,17,18)
InChIKeyKSKPVTSHCLWRAX-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.08
Rot. Bonds6

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

2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid (PubChem CID 115250182) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
PubChem CID115250182
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
SMILESCOc1cc(C)c(C)cc1NCC(C(=O)O)C(C)C
InChIInChI=1S/C15H23NO3/c1-9(2)12(15(17)18)8-16-13-6-10(3)11(4)7-14(13)19-5/h6-7,9,12,16H,8H2,1-5H3,(H,17,18)
InChIKeyKSKPVTSHCLWRAX-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250173
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
2-(2-methoxy-4,5-dimethylanilino)-2-methylpropanoic acid
CID 115127742
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817
2-(4-chloro-2-methoxy-5-methylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 47123138
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
N'-(2,5-dimethoxy-4-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252336
2-amino-3-(2-methoxy-4,5-dimethylanilino)-3-oxopropanoic acid
CID 115179086
4-amino-N-(2-methoxy-4,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 115157186
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid (CID 115250182) is 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid is COc1cc(C)c(C)cc1NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid?
The InChIKey is KSKPVTSHCLWRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9(2)12(15(17)18)8-16-13-6-10(3)11(4)7-14(13)19-5/h6-7,9,12,16H,8H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid?
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).