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

• ChemBase ID: 188170
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• 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/C15H21NO2.ClH/c1-5-7-16-8-6-12-9-14(17-3)15(18-4)10-13(12)11(16)2;/h5,9-11H,1,6-8H2,2-4H3;1H/t11-;/m0./s1
• InChIKey: UKWIPAITCORTJJ-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244080
• PubChem CID: 52993575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40083995
• LogD (pH = 7.4): 2.1535926
• Log P: 2.7870133
• Molar Refractivity: 74.4182 cm^3
• Polarizability: 28.736296 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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