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

• ChemBase ID: 224868
• Molecular Formular: C17H19N
• Molecular Mass: 237.33946
• Monoisotopic Mass: 237.15174961
• SMILES: N1(Cc2c(CC1)cccc2)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H19N/c1-2-6-15(7-3-1)10-12-18-13-11-16-8-4-5-9-17(16)14-18/h1-9H,10-14H2
• InChIKey: OECRBORQHDSXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164280778
• PubChem CID: 436347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9731383
• LogD (pH = 7.4): 2.6906495
• Log P: 3.9676654
• Molar Refractivity: 77.2779 cm^3
• Polarizability: 29.871092 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds