(NE)-6,7-dimethoxy-1-methyl-N-(phenylmethylidene)-1,2,3,4-tetrahydroisoquinolin-2-amine

• ChemBase ID: 199382
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c12C(N(/N=C/c3ccccc3)CCc1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)/N=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-14-17-12-19(23-3)18(22-2)11-16(17)9-10-21(14)20-13-15-7-5-4-6-8-15/h4-8,11-14H,9-10H2,1-3H3/b20-13+
• InChIKey: PTZYSLBZVAOJDQ-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-6,7-dimethoxy-1-methyl-N-(phenylmethylidene)-1,2,3,4-tetrahydroisoquinolin-2-amine
• IUPAC Traditional name: (NE)-6,7-dimethoxy-1-methyl-N-(phenylmethylidene)-3,4-dihydro-1H-isoquinolin-2-amine

Database IDs

• PubChem SID: 164255292
• PubChem CID: 9664214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4275315
• LogD (pH = 7.4): 3.4332252
• Log P: 3.4332983
• Molar Refractivity: 93.0599 cm^3
• Polarizability: 35.50611 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds