(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-imine hydrochloride

• ChemBase ID: 190960
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: N1/C(=N/CCc2cc(c(cc2)OC)OC)/CCc2c1cccc2.Cl
• Canonical SMILES: COc1cc(CC/N=C/2\CCc3c(N2)cccc3)ccc1OC.Cl
• InChI: InChI=1S/C19H22N2O2.ClH/c1-22-17-9-7-14(13-18(17)23-2)11-12-20-19-10-8-15-5-3-4-6-16(15)21-19;/h3-7,9,13H,8,10-12H2,1-2H3,(H,20,21);1H
• InChIKey: VCWYDAMGSHGHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrahydroquinolin-2-imine hydrochloride
• IUPAC Traditional name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-1H-quinolin-2-imine hydrochloride

Database IDs

• PubChem SID: 164246870
• PubChem CID: 6456218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1229603
• LogD (pH = 7.4): 2.281841
• Log P: 3.4507482
• Molar Refractivity: 93.4337 cm^3
• Polarizability: 35.14836 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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