3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 182088
• Molecular Formular: C18H22ClN
• Molecular Mass: 287.82698
• Monoisotopic Mass: 287.14407739
• SMILES: N1C(c2c(CC1C)cccc2)CCc1ccccc1.Cl
• Canonical SMILES: CC1NC(CCc2ccccc2)c2c(C1)cccc2.Cl
• InChI: InChI=1S/C18H21N.ClH/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15;/h2-10,14,18-19H,11-13H2,1H3;1H
• InChIKey: BZSFAMQGWIUWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237998
• PubChem CID: 52993226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3084736
• LogD (pH = 7.4): 2.2468202
• Log P: 4.5055285
• Molar Refractivity: 80.6732 cm^3
• Polarizability: 31.718235 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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