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

• ChemBase ID: 211775
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: N1[C@H](C(=O)NCCc2ccccc2)Cc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)NCCc1ccccc1.Cl
• InChI: InChI=1S/C18H20N2O.ClH/c21-18(19-11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)13-20-17;/h1-9,17,20H,10-13H2,(H,19,21);1H/t17-;/m0./s1
• InChIKey: MCKWARXBYXXUMZ-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267685
• PubChem CID: 52994135

CALCULATED PROPERTIES

• Acid pKa: 15.678592
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37353268
• LogD (pH = 7.4): 2.0947623
• Log P: 2.6912906
• Molar Refractivity: 84.532 cm^3
• Polarizability: 33.001694 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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