2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]aniline

• ChemBase ID: 264783
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(Cc2c(N)cccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ccccc1N
• InChI: InChI=1S/C18H22N2O2/c1-21-17-9-13-7-8-20(12-15(13)10-18(17)22-2)11-14-5-3-4-6-16(14)19/h3-6,9-10H,7-8,11-12,19H2,1-2H3
• InChIKey: OPWKKFLSNMZGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]aniline
• IUPAC Traditional name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
• Synonyms: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]aniline

Database IDs

• MDL Number: MFCD00874309
• PubChem SID: 164320693
• PubChem CID: 9994856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40115625
• LogD (pH = 7.4): 2.091627
• Log P: 2.5347357
• Molar Refractivity: 90.1497 cm^3
• Polarizability: 34.186058 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%