2-[4-(diethylamino)anilino]benzoic acid

C17H20N2O2 — CID 63539200

IUPAC2-[4-(diethylamino)anilino]benzoic acid
SMILESCCN(CC)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H20N2O2/c1-3-19(4-2)14-11-9-13(10-12-14)18-16-8-6-5-7-15(16)17(20)21/h5-12,18H,3-4H2,1-2H3,(H,20,21)
InChIKeyMAKDNCLXHGRLKU-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.97
Rot. Bonds6

About 2-[4-(diethylamino)anilino]benzoic acid

2-[4-(diethylamino)anilino]benzoic acid (PubChem CID 63539200) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-(diethylamino)anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)anilino]benzoic acid
PubChem CID63539200
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[4-(diethylamino)anilino]benzoic acid
SMILESCCN(CC)c1ccc(Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H20N2O2/c1-3-19(4-2)14-11-9-13(10-12-14)18-16-8-6-5-7-15(16)17(20)21/h5-12,18H,3-4H2,1-2H3,(H,20,21)
InChIKeyMAKDNCLXHGRLKU-UHFFFAOYSA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
CID 22269735
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-(4-ethoxyanilino)benzoic acid
CID 15247418
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[4-(dimethylcarbamoyl)anilino]benzoic acid
CID 51066170
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-(4-decylanilino)benzoic acid
CID 44539112
2-[[4-[ethyl(propyl)amino]benzoyl]amino]benzoic acid
CID 126837218
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 842943

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)anilino]benzoic acid?
The IUPAC name of 2-[4-(diethylamino)anilino]benzoic acid (CID 63539200) is 2-[4-(diethylamino)anilino]benzoic acid.
What is the SMILES notation for 2-[4-(diethylamino)anilino]benzoic acid?
The canonical SMILES for 2-[4-(diethylamino)anilino]benzoic acid is CCN(CC)c1ccc(Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(diethylamino)anilino]benzoic acid?
The InChIKey is MAKDNCLXHGRLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-19(4-2)14-11-9-13(10-12-14)18-16-8-6-5-7-15(16)17(20)21/h5-12,18H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(diethylamino)anilino]benzoic acid?
2-[4-(diethylamino)anilino]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)anilino]benzoic acid is sourced from PubChem (CID 63539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).