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

• ChemBase ID: 254301
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(c1cc(OC)ccc1)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1cccc(c1)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-9-4-2-3-8(7-9)10(13)12-6-5-11;/h2-4,7H,5-6,11H2,1H3,(H,12,13);1H
• InChIKey: XVFVVUXEKAYPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-methoxybenzamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-methoxybenzamide hydrochloride
• Synonyms: N-(2-aminoethyl)-3-methoxybenzamide hydrochloride

Database IDs

• MDL Number: MFCD09834099
• PubChem SID: 164310211
• PubChem CID: 13576901

CALCULATED PROPERTIES

• Acid pKa: 14.592862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8488317
• LogD (pH = 7.4): -1.6548781
• Log P: 0.0929071
• Molar Refractivity: 54.4461 cm^3
• Polarizability: 20.888649 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%
• Salt Data: HCl