4-acetamido-3-(2-aminoethyl)benzoic acid

C11H14N2O3 — CID 506091

IUPAC4-acetamido-3-(2-aminoethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CCN
InChIInChI=1S/C11H14N2O3/c1-7(14)13-10-3-2-9(11(15)16)6-8(10)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyZBRNKJMMYNYRTB-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.84
Rot. Bonds4

About 4-acetamido-3-(2-aminoethyl)benzoic acid

4-acetamido-3-(2-aminoethyl)benzoic acid (PubChem CID 506091) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-acetamido-3-(2-aminoethyl)benzoic acid.

Molecular Properties

Compound Name4-acetamido-3-(2-aminoethyl)benzoic acid
PubChem CID506091
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-acetamido-3-(2-aminoethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CCN
InChIInChI=1S/C11H14N2O3/c1-7(14)13-10-3-2-9(11(15)16)6-8(10)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyZBRNKJMMYNYRTB-UHFFFAOYSA-N
XLogP0.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(2-aminoethyl)benzoic acid?
The IUPAC name of 4-acetamido-3-(2-aminoethyl)benzoic acid (CID 506091) is 4-acetamido-3-(2-aminoethyl)benzoic acid.
What is the SMILES notation for 4-acetamido-3-(2-aminoethyl)benzoic acid?
The canonical SMILES for 4-acetamido-3-(2-aminoethyl)benzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1CCN.
What is the InChIKey of 4-acetamido-3-(2-aminoethyl)benzoic acid?
The InChIKey is ZBRNKJMMYNYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(14)13-10-3-2-9(11(15)16)6-8(10)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-acetamido-3-(2-aminoethyl)benzoic acid?
4-acetamido-3-(2-aminoethyl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(2-aminoethyl)benzoic acid is sourced from PubChem (CID 506091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).