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

• ChemBase ID: 213508
• Molecular Formular: C19H23ClN2O
• Molecular Mass: 330.85172
• Monoisotopic Mass: 330.14989105
• SMILES: N1[C@H](C(=O)NCCCc2ccccc2)Cc2c(C1)cccc2.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)NCCCc1ccccc1.Cl
• InChI: InChI=1S/C19H22N2O.ClH/c22-19(20-12-6-9-15-7-2-1-3-8-15)18-13-16-10-4-5-11-17(16)14-21-18;/h1-5,7-8,10-11,18,21H,6,9,12-14H2,(H,20,22);1H/t18-;/m0./s1
• InChIKey: BQPRZKOQVPXJQV-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269418
• PubChem CID: 24747761

CALCULATED PROPERTIES

• Acid pKa: 15.731288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.81809455
• LogD (pH = 7.4): 2.5393255
• Log P: 3.1358593
• Molar Refractivity: 89.133 cm^3
• Polarizability: 34.84792 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