3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid

C15H23NO2 — CID 82317884

IUPAC3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C15H23NO2/c1-4-10-16(11-12(3)15(17)18)14-8-6-13(5-2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyVGYNWHWPAQEPAT-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.19
Rot. Bonds7

About 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid

3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid (PubChem CID 82317884) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
PubChem CID82317884
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
SMILESCCCN(CC(C)C(=O)O)c1ccc(CC)cc1
InChIInChI=1S/C15H23NO2/c1-4-10-16(11-12(3)15(17)18)14-8-6-13(5-2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyVGYNWHWPAQEPAT-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923
(2R)-2-(4-ethyl-N-propylanilino)propanoic acid
CID 125045091
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid (CID 82317884) is 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid is CCCN(CC(C)C(=O)O)c1ccc(CC)cc1.
What is the InChIKey of 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid?
The InChIKey is VGYNWHWPAQEPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-10-16(11-12(3)15(17)18)14-8-6-13(5-2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid?
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).