3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid

C15H23NO2 — CID 115219701

IUPAC3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(C)c(NCC(C)CC(=O)O)c1C
InChIInChI=1S/C15H23NO2/c1-9(6-14(17)18)8-16-15-12(4)10(2)7-11(3)13(15)5/h7,9,16H,6,8H2,1-5H3,(H,17,18)
InChIKeyGWQVWBPYSZGKAV-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.44
Rot. Bonds5

About 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid

3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid (PubChem CID 115219701) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
PubChem CID115219701
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(C)c(NCC(C)CC(=O)O)c1C
InChIInChI=1S/C15H23NO2/c1-9(6-14(17)18)8-16-15-12(4)10(2)7-11(3)13(15)5/h7,9,16H,6,8H2,1-5H3,(H,17,18)
InChIKeyGWQVWBPYSZGKAV-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
CID 115219692
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
(2,3,5,6-tetramethylphenyl)carbamic acid
CID 115170617
4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273308
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 81066460

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The IUPAC name of 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid (CID 115219701) is 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The canonical SMILES for 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid is Cc1cc(C)c(C)c(NCC(C)CC(=O)O)c1C.
What is the InChIKey of 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The InChIKey is GWQVWBPYSZGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-9(6-14(17)18)8-16-15-12(4)10(2)7-11(3)13(15)5/h7,9,16H,6,8H2,1-5H3,(H,17,18).
What are the key properties of 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid?
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid is sourced from PubChem (CID 115219701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).