2-methyl-4-(2,4,5-trimethylanilino)butanoic acid

C14H21NO2 — CID 115220532

IUPAC2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NCCC(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-9(14(16)17)5-6-15-13-8-11(3)10(2)7-12(13)4/h7-9,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyVXHJHAKTKDIHRG-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.13
Rot. Bonds5

About 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid

2-methyl-4-(2,4,5-trimethylanilino)butanoic acid (PubChem CID 115220532) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
PubChem CID115220532
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
SMILESCc1cc(C)c(NCCC(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-9(14(16)17)5-6-15-13-8-11(3)10(2)7-12(13)4/h7-9,15H,5-6H2,1-4H3,(H,16,17)
InChIKeyVXHJHAKTKDIHRG-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
2-methyl-4-(naphthalen-1-ylamino)butanoic acid
CID 115220580
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid?
The IUPAC name of 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid (CID 115220532) is 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid is Cc1cc(C)c(NCCC(C)C(=O)O)cc1C.
What is the InChIKey of 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid?
The InChIKey is VXHJHAKTKDIHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(14(16)17)5-6-15-13-8-11(3)10(2)7-12(13)4/h7-9,15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid?
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,4,5-trimethylanilino)butanoic acid is sourced from PubChem (CID 115220532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).