(3S)-N-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

• ChemBase ID: 211269
• Molecular Formular: C20H25ClN2O
• Molecular Mass: 344.8783
• Monoisotopic Mass: 344.16554111
• SMILES: C(=O)([C@H]1NCc2c(C1)cccc2)NC(CCc1ccccc1)C.Cl
• Canonical SMILES: CC(NC(=O)[C@H]1NCc2c(C1)cccc2)CCc1ccccc1.Cl
• InChI: InChI=1S/C20H24N2O.ClH/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)19-13-17-9-5-6-10-18(17)14-21-19;/h2-10,15,19,21H,11-14H2,1H3,(H,22,23);1H/t15?,19-;/m0./s1
• InChIKey: QWWQGYDQAMROOI-VYBJUCHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride
• IUPAC Traditional name: (3S)-N-(4-phenylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide hydrochloride

Database IDs

• PubChem SID: 164267179
• PubChem CID: 24747760

CALCULATED PROPERTIES

• Acid pKa: 15.656111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2350504
• LogD (pH = 7.4): 2.956224
• Log P: 3.5524342
• Molar Refractivity: 93.5518 cm^3
• Polarizability: 36.69406 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds