2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine

• ChemBase ID: 117185
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: N1(C(c2occc2)CN)Cc2c(CC1)cccc2
• Canonical SMILES: NCC(N1CCc2c(C1)cccc2)c1ccco1
• InChI: InChI=1S/C15H18N2O/c16-10-14(15-6-3-9-18-15)17-8-7-12-4-1-2-5-13(12)11-17/h1-6,9,14H,7-8,10-11,16H2
• InChIKey: NHSIPJWBPBZHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethanamine
• Synonyms: [2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(2-furyl)ethyl]amine

Database IDs

• MDL Number: MFCD09733430
• PubChem SID: 162101958
• PubChem CID: 16786675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.341287
• LogD (pH = 7.4): 0.6410717
• Log P: 2.0020342
• Molar Refractivity: 72.5338 cm^3
• Polarizability: 28.24921 Å^3
• Polar Surface Area: 42.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.219

Product Information

• Purity: 95+%