4-{[(furan-2-ylmethyl)amino]methyl}-N-methylbenzamide hydrochloride

• ChemBase ID: 254683
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: C(=O)(c1ccc(cc1)CNCc1occc1)NC.Cl
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCc1ccco1.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-15-14(17)12-6-4-11(5-7-12)9-16-10-13-3-2-8-18-13;/h2-8,16H,9-10H2,1H3,(H,15,17);1H
• InChIKey: QEHNTFUWSDVSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(furan-2-ylmethyl)amino]methyl}-N-methylbenzamide hydrochloride
• IUPAC Traditional name: 4-{[(furan-2-ylmethyl)amino]methyl}-N-methylbenzamide hydrochloride
• Synonyms: 4-{[(2-furylmethyl)amino]methyl}-N-methylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD09863337
• PubChem SID: 164310593
• PubChem CID: 42945421

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.74895203
• LogD (pH = 7.4): 0.9330088
• Log P: 1.3906307
• Molar Refractivity: 70.2846 cm^3
• Polarizability: 26.660246 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.851647
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%