N-(6,7-dimethoxy-1-methylisoquinolin-3-yl)ethanimidamide

• ChemBase ID: 182064
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(nc(c2c(cc(c(c2)OC)OC)c1)C)NC(=N)C
• Canonical SMILES: COc1cc2c(cc1OC)cc(nc2C)NC(=N)C
• InChI: InChI=1S/C14H17N3O2/c1-8-11-7-13(19-4)12(18-3)5-10(11)6-14(16-8)17-9(2)15/h5-7H,1-4H3,(H2,15,16,17)
• InChIKey: PPBRGABCBZUPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6,7-dimethoxy-1-methylisoquinolin-3-yl)ethanimidamide
• IUPAC Traditional name: N-(6,7-dimethoxy-1-methylisoquinolin-3-yl)ethanimidamide

Database IDs

• PubChem SID: 164237974
• PubChem CID: 5909365

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67593193
• LogD (pH = 7.4): 0.8171087
• Log P: 1.4059072
• Molar Refractivity: 85.5177 cm^3
• Polarizability: 29.27658 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds