4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid

C15H23NO2 — CID 65248225

IUPAC4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid
SMILESCCc1ccc(N(C)CCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-5-12-6-8-13(9-7-12)16(4)11-10-15(2,3)14(17)18/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyKDAQCFUGHXEQHN-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds6

About 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid

4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid (PubChem CID 65248225) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid
PubChem CID65248225
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid
SMILESCCc1ccc(N(C)CCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-5-12-6-8-13(9-7-12)16(4)11-10-15(2,3)14(17)18/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyKDAQCFUGHXEQHN-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
4-(4-ethylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727213
2-bromo-N-(4-ethylphenyl)-N,2-dimethylpropanamide
CID 114328563
3-(4-ethyl-N-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 63484455
4-(2-methoxy-N-methylanilino)-2,2-dimethylbutanoic acid
CID 65247680
3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79623810
3-[[(4-ethylphenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175310
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
4-[(4-ethylphenyl)-methylcarbamoyl]benzoic acid
CID 62004416
1-N-(4-ethylphenyl)-1-N,2-dimethylpentane-1,2-diamine
CID 62001526
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid (CID 65248225) is 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid is CCc1ccc(N(C)CCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid?
The InChIKey is KDAQCFUGHXEQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-12-6-8-13(9-7-12)16(4)11-10-15(2,3)14(17)18/h6-9H,5,10-11H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid?
4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-N-methylanilino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).