2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 183265
• Molecular Formular: C20H23ClN2O
• Molecular Mass: 342.86242
• Monoisotopic Mass: 342.14989105
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)C(C(=O)N)Cc1ccccc1.Cl
• Canonical SMILES: NC(=O)C(C1=NC(C)(C)Cc2c1cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H22N2O.ClH/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14;/h3-11,17H,12-13H2,1-2H3,(H2,21,23);1H
• InChIKey: PJJMNOILHGHOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide hydrochloride

Database IDs

• PubChem SID: 164239175
• PubChem CID: 3078421

CALCULATED PROPERTIES

• Acid pKa: 14.591223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2064896
• LogD (pH = 7.4): 3.6990695
• Log P: 3.7109158
• Molar Refractivity: 93.218 cm^3
• Polarizability: 35.795086 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds