2-[(1E)-3,3,5-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 189506
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C\1(=C\C(=O)N)/NC(Cc2c1cccc2C)(C)C
• Canonical SMILES: NC(=O)/C=C\1/NC(C)(C)Cc2c1cccc2C
• InChI: InChI=1S/C14H18N2O/c1-9-5-4-6-10-11(9)8-14(2,3)16-12(10)7-13(15)17/h4-7,16H,8H2,1-3H3,(H2,15,17)/b12-7+
• InChIKey: DUVCZACXAHCUHM-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-3,3,5-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: 2-[(1E)-3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164245416
• PubChem CID: 5395350

CALCULATED PROPERTIES

• Acid pKa: 16.57523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5563959
• LogD (pH = 7.4): 1.6205751
• Log P: 1.6214578
• Molar Refractivity: 70.6143 cm^3
• Polarizability: 26.350342 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds