{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride

• ChemBase ID: 118926
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c12c(c3c(cc1CCN(C2CN)C)OCO3)OC.Cl
• Canonical SMILES: NCC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c1-15-4-3-8-5-10-12(18-7-17-10)13(16-2)11(8)9(15)6-14;/h5,9H,3-4,6-7,14H2,1-2H3;1H
• InChIKey: JOTDKSNXYWLFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride
• IUPAC Traditional name: {4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methanamine hydrochloride
• Synonyms: (4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162107203
• PubChem CID: 51051758

CALCULATED PROPERTIES

• Polar Surface Area: 56.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3038013
• LogD (pH = 7.4): -0.805593
• Log P: 0.6828765
• Molar Refractivity: 67.7604 cm^3
• Polarizability: 26.76592 Å^3

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds