1-[(1E)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]propan-2-one

• ChemBase ID: 183226
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: C\1(=C\C(=O)C)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: CC(=O)/C=C/1\c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C15H19NO/c1-11(17)9-14-13-8-6-5-7-12(13)10-15(2,3)16(14)4/h5-9H,10H2,1-4H3/b14-9+
• InChIKey: RHBJTNWCTQYHEM-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239136
• PubChem CID: 741127

CALCULATED PROPERTIES

• Acid pKa: 19.117039
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3663019
• LogD (pH = 7.4): 2.5418682
• Log P: 2.6276524
• Molar Refractivity: 72.5967 cm^3
• Polarizability: 27.150246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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