2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 811969
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1cc2c(cc1)CC(N(C2)Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1ccccc1
• InChI: InChI=1S/C17H18N2O/c18-17(20)16-10-14-8-4-5-9-15(14)12-19(16)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H2,18,20)
• InChIKey: DEVGNEAMNMQZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-benzyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-BENZYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE

Database IDs

• CAS Number: 54329-49-6

CALCULATED PROPERTIES

• Acid pKa: 16.192041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9654681
• LogD (pH = 7.4): 2.3886716
• Log P: 2.5620012
• Molar Refractivity: 80.175 cm^3
• Polarizability: 31.153658 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%