2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid

C15H23NO2 — CID 62271788

IUPAC2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)11-16(4)13-9-7-12(3)8-10-13/h7-10H,5-6,11H2,1-4H3,(H,17,18)
InChIKeyIMSRATAECDHKRV-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.32
Rot. Bonds6

About 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid

2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid (PubChem CID 62271788) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
PubChem CID62271788
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CN(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)11-16(4)13-9-7-12(3)8-10-13/h7-10H,5-6,11H2,1-4H3,(H,17,18)
InChIKeyIMSRATAECDHKRV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid (CID 62271788) is 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid is CCC(CC)(CN(C)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid?
The InChIKey is IMSRATAECDHKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-15(6-2,14(17)18)11-16(4)13-9-7-12(3)8-10-13/h7-10H,5-6,11H2,1-4H3,(H,17,18).
What are the key properties of 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid?
2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 62271788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).