N-[3-(2-aminoethoxy)phenyl]-4-methoxybenzamide hydrochloride

• ChemBase ID: 273243
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: C(=O)(Nc1cc(OCCN)ccc1)c1ccc(cc1)OC.Cl
• Canonical SMILES: NCCOc1cccc(c1)NC(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C16H18N2O3.ClH/c1-20-14-7-5-12(6-8-14)16(19)18-13-3-2-4-15(11-13)21-10-9-17;/h2-8,11H,9-10,17H2,1H3,(H,18,19);1H
• InChIKey: ZQKXCEDHDHDXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-aminoethoxy)phenyl]-4-methoxybenzamide hydrochloride
• IUPAC Traditional name: N-[3-(2-aminoethoxy)phenyl]-4-methoxybenzamide hydrochloride
• Synonyms: N-[3-(2-aminoethoxy)phenyl]-4-methoxybenzamide hydrochloride

Database IDs

• MDL Number: MFCD18483299
• PubChem SID: 164329153
• PubChem CID: 53519413

CALCULATED PROPERTIES

• Acid pKa: 11.889495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0087839
• LogD (pH = 7.4): 0.09689124
• Log P: 1.9528043
• Molar Refractivity: 82.4677 cm^3
• Polarizability: 31.336565 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%