N-(2-aminoethyl)-4-methoxybenzamide hydrochloride

• ChemBase ID: 260454
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(c1ccc(cc1)OC)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-9-4-2-8(3-5-9)10(13)12-7-6-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: AMLJHJBMBLPOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methoxybenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-4-methoxybenzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-4-methoxybenzamide hydrochloride

Database IDs

• MDL Number: MFCD12197212
• PubChem SID: 164316364
• PubChem CID: 19741763

CALCULATED PROPERTIES

• Acid pKa: 15.060667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.848832
• LogD (pH = 7.4): -1.6548784
• Log P: 0.0929071
• Molar Refractivity: 54.4461 cm^3
• Polarizability: 20.888033 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%