(1S)-6,7-dimethoxy-1-methyl-2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 188280
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: c12c(cc(c(c2)OC)OC)CCN([C@H]1C)CC#C.Cl
• Canonical SMILES: C[C@@H]1N(CC#C)CCc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C15H19NO2.ClH/c1-5-7-16-8-6-12-9-14(17-3)15(18-4)10-13(12)11(16)2;/h1,9-11H,6-8H2,2-4H3;1H/t11-;/m0./s1
• InChIKey: MMVJRNHTNKHEGX-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-1-methyl-2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: (1S)-6,7-dimethoxy-1-methyl-2-(prop-2-yn-1-yl)-3,4-dihydro-1H-isoquinoline hydrochloride

Database IDs

• PubChem SID: 164244190
• PubChem CID: 52993584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6561267
• LogD (pH = 7.4): 2.099596
• Log P: 2.2838466
• Molar Refractivity: 72.8357 cm^3
• Polarizability: 27.873924 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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