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

• ChemBase ID: 254689
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: C(=O)(NC1CC1)c1ccc(cc1)CNCc1occc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)CNCc1ccco1)NC1CC1.Cl
• InChI: InChI=1S/C16H18N2O2.ClH/c19-16(18-14-7-8-14)13-5-3-12(4-6-13)10-17-11-15-2-1-9-20-15;/h1-6,9,14,17H,7-8,10-11H2,(H,18,19);1H
• InChIKey: VDBSAEGGTCNXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863340
• PubChem SID: 164310599
• PubChem CID: 42945379

CALCULATED PROPERTIES

• Acid pKa: 15.027375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28275272
• LogD (pH = 7.4): 1.3990247
• Log P: 1.8561953
• Molar Refractivity: 77.4958 cm^3
• Polarizability: 29.61468 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%