2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine

• ChemBase ID: 265057
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: c12c(cc(c(c1)OC)OC)CCN(C2)CCN
• Canonical SMILES: NCCN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H20N2O2/c1-16-12-7-10-3-5-15(6-4-14)9-11(10)8-13(12)17-2/h7-8H,3-6,9,14H2,1-2H3
• InChIKey: NXFATFFJLNTYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
• Synonyms: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD09723215
• PubChem SID: 164320967
• PubChem CID: 13478359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9646204
• LogD (pH = 7.4): -1.1635087
• Log P: 0.84220475
• Molar Refractivity: 68.7865 cm^3
• Polarizability: 26.813326 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.371

Product Information

• Purity: 95%