3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine

• ChemBase ID: 116750
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c12cc(c(cc1ccnc2CCCN)OC)OC
• Canonical SMILES: NCCCc1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C14H18N2O2/c1-17-13-8-10-5-7-16-12(4-3-6-15)11(10)9-14(13)18-2/h5,7-9H,3-4,6,15H2,1-2H3
• InChIKey: VAJQBZDMXPQLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(6,7-dimethoxyisoquinolin-1-yl)propan-1-amine
• Synonyms: [3-(6,7-dimethoxyisoquinolin-1-yl)propyl]amine hydrochloride

Database IDs

• MDL Number: MFCD16661149
• PubChem SID: 162101952
• PubChem CID: 33679080

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0176256
• LogD (pH = 7.4): -1.3361819
• Log P: 1.1626219
• Molar Refractivity: 70.6833 cm^3
• Polarizability: 28.963848 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.37674

Product Information

• Purity: 93.5%
• Salt Data: HCl