2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 189572
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: C\1(=C/C(=O)N)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: NC(=O)/C=C/1\NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C13H16N2O/c1-13(2)8-9-5-3-4-6-10(9)11(15-13)7-12(14)16/h3-7,15H,8H2,1-2H3,(H2,14,16)/b11-7-
• InChIKey: PZZCIOGSQRXPIF-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: 2-[(1Z)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164245482
• PubChem CID: 5548383

CALCULATED PROPERTIES

• Molar Refractivity: 65.5731 cm^3
• Polarizability: 24.584845 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.493444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0492218
• LogD (pH = 7.4): 1.1072441
• Log P: 1.1080364

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds