4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid

C17H17NO4 — CID 24825502

IUPAC4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO4/c19-16(20)10-5-12-3-8-15(9-4-12)18-11-13-1-6-14(7-2-13)17(21)22/h1-4,6-9,18H,5,10-11H2,(H,19,20)(H,21,22)
InChIKeyVPSSSRYZFWYHBX-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.01
Rot. Bonds7

About 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid

4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid (PubChem CID 24825502) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid
PubChem CID24825502
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO4/c19-16(20)10-5-12-3-8-15(9-4-12)18-11-13-1-6-14(7-2-13)17(21)22/h1-4,6-9,18H,5,10-11H2,(H,19,20)(H,21,22)
InChIKeyVPSSSRYZFWYHBX-UHFFFAOYSA-N
XLogP3.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid (CID 24825502) is 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid is O=C(O)CCc1ccc(NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid?
The InChIKey is VPSSSRYZFWYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(20)10-5-12-3-8-15(9-4-12)18-11-13-1-6-14(7-2-13)17(21)22/h1-4,6-9,18H,5,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid?
4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-carboxyethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 24825502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).