N-(4-bromophenyl)-2-[(1E)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 209664
• Molecular Formular: C20H21BrN2O
• Molecular Mass: 385.29754
• Monoisotopic Mass: 384.0837253
• SMILES: C\1(=C\C(=O)Nc2ccc(Br)cc2)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: O=C(/C=C/1\c2ccccc2CC(N1C)(C)C)Nc1ccc(cc1)Br
• InChI: InChI=1S/C20H21BrN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12+
• InChIKey: YYCOWFJPWBHWDR-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-[(1E)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: N-(4-bromophenyl)-2-[(1E)-2,3,3-trimethyl-4H-isoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164265574
• PubChem CID: 1787222

CALCULATED PROPERTIES

• Acid pKa: 14.250841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5479233
• LogD (pH = 7.4): 4.4594197
• Log P: 4.5010815
• Molar Refractivity: 104.9457 cm^3
• Polarizability: 38.682575 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds