4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid

C16H25NO2 — CID 115219692

IUPAC4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCC(C)CC(=O)O
InChIInChI=1S/C16H25NO2/c1-11(8-15(18)19)10-17-14-9-13(16(3,4)5)7-6-12(14)2/h6-7,9,11,17H,8,10H2,1-5H3,(H,18,19)
InChIKeyPSIQOLMIUNBIRW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.82
Rot. Bonds5

About 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid

4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid (PubChem CID 115219692) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
PubChem CID115219692
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid
SMILESCc1ccc(C(C)(C)C)cc1NCC(C)CC(=O)O
InChIInChI=1S/C16H25NO2/c1-11(8-15(18)19)10-17-14-9-13(16(3,4)5)7-6-12(14)2/h6-7,9,11,17H,8,10H2,1-5H3,(H,18,19)
InChIKeyPSIQOLMIUNBIRW-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-tert-butyl-2-methylanilino)-3-hydroxybutanoic acid
CID 115122843
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
5-(5-tert-butyl-2-methylanilino)pentanoic acid
CID 115218859
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
2-[(5-tert-butyl-2-methylphenyl)carbamoylamino]acetic acid
CID 82501431
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid (CID 115219692) is 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid is Cc1ccc(C(C)(C)C)cc1NCC(C)CC(=O)O.
What is the InChIKey of 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid?
The InChIKey is PSIQOLMIUNBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(8-15(18)19)10-17-14-9-13(16(3,4)5)7-6-12(14)2/h6-7,9,11,17H,8,10H2,1-5H3,(H,18,19).
What are the key properties of 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid?
4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 115219692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).