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

• ChemBase ID: 182167
• Molecular Formular: C18H20ClN
• Molecular Mass: 285.8111
• Monoisotopic Mass: 285.12842733
• SMILES: N1=C(c2c(CC1C)cccc2)CCc1ccccc1.Cl
• Canonical SMILES: CC1Cc2ccccc2C(=N1)CCc1ccccc1.Cl
• InChI: InChI=1S/C18H19N.ClH/c1-14-13-16-9-5-6-10-17(16)18(19-14)12-11-15-7-3-2-4-8-15;/h2-10,14H,11-13H2,1H3;1H
• InChIKey: LAORPZBQNFMXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238077
• PubChem CID: 24747746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2932148
• LogD (pH = 7.4): 4.4261785
• Log P: 4.502603
• Molar Refractivity: 80.4659 cm^3
• Polarizability: 30.888924 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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