(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-imine

• ChemBase ID: 190685
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1/C(=N/CCc2cc(c(cc2)OC)OC)/CCCc2c1cccc2
• Canonical SMILES: COc1cc(CC/N=C/2\CCCc3c(N2)cccc3)ccc1OC
• InChI: InChI=1S/C20H24N2O2/c1-23-18-11-10-15(14-19(18)24-2)12-13-21-20-9-5-7-16-6-3-4-8-17(16)22-20/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: ONQIBOYAILECNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-imine
• IUPAC Traditional name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-imine

Database IDs

• PubChem SID: 164246595
• PubChem CID: 755467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5491457
• LogD (pH = 7.4): 2.6277351
• Log P: 3.8953168
• Molar Refractivity: 98.0347 cm^3
• Polarizability: 36.992607 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds