8-(benzyloxy)-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide

• ChemBase ID: 161474
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c1cc(c2c(c1)CCN(C2)C(=N)N)OCc1ccccc1
• Canonical SMILES: NC(=N)N1CCc2c(C1)c(ccc2)OCc1ccccc1
• InChI: InChI=1S/C17H19N3O/c18-17(19)20-10-9-14-7-4-8-16(15(14)11-20)21-12-13-5-2-1-3-6-13/h1-8H,9-12H2,(H3,18,19)
• InChIKey: CFNOPVUHLJTADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(benzyloxy)-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
• IUPAC Traditional name: 8-(benzyloxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
• Synonyms: 8-O-Benzyl Debrisoquin Sulfate

Database IDs

• PubChem SID: 162255609
• PubChem CID: 71313797

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21849276
• LogD (pH = 7.4): 0.221746
• Log P: 2.63391
• Molar Refractivity: 94.9261 cm^3
• Polarizability: 31.995777 Å^3
• Polar Surface Area: 62.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: White Solid