3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide hydrochloride

• ChemBase ID: 261815
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: C(=O)(NCc1occc1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)C(=O)NCc1ccco1.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c14-8-10-3-1-4-11(7-10)13(16)15-9-12-5-2-6-17-12;/h1-7H,8-9,14H2,(H,15,16);1H
• InChIKey: MATVAOLQTJZRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide hydrochloride
• Synonyms: 3-(aminomethyl)-N-(furan-2-ylmethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD12912999
• PubChem SID: 164317725
• PubChem CID: 45791908

CALCULATED PROPERTIES

• Acid pKa: 14.641556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9501187
• LogD (pH = 7.4): -0.64607364
• Log P: 0.9580504
• Molar Refractivity: 65.51 cm^3
• Polarizability: 24.819664 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%