4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid

C15H23NO3 — CID 115220199

IUPAC4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(NCC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-5-19-13-7-6-12(8-11(13)2)16-10-15(3,4)9-14(17)18/h6-8,16H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyVGFKXAFBEXENQW-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.31
Rot. Bonds7

About 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid

4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid (PubChem CID 115220199) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
PubChem CID115220199
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid
SMILESCCOc1ccc(NCC(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-5-19-13-7-6-12(8-11(13)2)16-10-15(3,4)9-14(17)18/h6-8,16H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyVGFKXAFBEXENQW-UHFFFAOYSA-N
XLogP3.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.31
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

N-(4-ethoxy-3-methylphenyl)-2,2-dimethylbutane-1,4-diamine
CID 115204209
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
4-ethoxy-N-ethyl-3-methylaniline
CID 82490653
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
(E)-N-(4-ethoxy-3-methylphenyl)-4,4-dimethylpent-2-enamide
CID 86950140
2-cyano-N-(4-ethoxy-3-methylphenyl)-2-methylpropanamide
CID 47416651
N'-(4-ethoxy-3-methylphenyl)-N-methylethane-1,2-diamine
CID 115195723
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid (CID 115220199) is 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid is CCOc1ccc(NCC(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid?
The InChIKey is VGFKXAFBEXENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-19-13-7-6-12(8-11(13)2)16-10-15(3,4)9-14(17)18/h6-8,16H,5,9-10H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid?
4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylanilino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).