N-(2-aminoethyl)-3-iodobenzamide hydrochloride

• ChemBase ID: 105305
• Molecular Formular: C9H12ClIN2O
• Molecular Mass: 326.56185
• Monoisotopic Mass: 325.96828869
• SMILES: Cl.NCCNC(=O)c1cc(I)ccc1
• Canonical SMILES: NCCNC(=O)c1cccc(c1)I.Cl
• InChI: InChI=1S/C9H11IN2O.ClH/c10-8-3-1-2-7(6-8)9(13)12-5-4-11;/h1-3,6H,4-5,11H2,(H,12,13);1H
• InChIKey: KBCHLOUABHRYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-iodobenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-iodobenzamide hydrochloride
• Synonyms: N-(2-AMINOETHYL)-3-IODOBENZAMIDE HYDROCHLORIDE

Database IDs

• PubChem SID: 162105891
• PubChem CID: 23299011

CALCULATED PROPERTIES

• Acid pKa: 14.66796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7622161
• LogD (pH = 7.4): -0.56826246
• Log P: 1.1795229
• Molar Refractivity: 61.3454 cm^3
• Polarizability: 23.536104 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02159709

Hydrochloride
Reported to be a stronger MAO- β inhibitor than N-(2-Aminoethyl)-4-chlorobenzamide.

REFERENCES

• Annan and Silverman, J. Med. Chem. , 36 : 3968, (1993).