ethyl 3-amino-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

• ChemBase ID: 48258
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(c2c(cc(C(=O)OCC)cc2)N)Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-2-22-18(21)14-7-8-17(16(19)11-14)20-10-9-13-5-3-4-6-15(13)12-20/h3-8,11H,2,9-10,12,19H2,1H3
• InChIKey: ZLYMTUSPNKXTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)benzoate
• Synonyms: Ethyl 3-amino-4-[3,4-dihydro-2(1H)-isoquinolinyl]-benzoate

Database IDs

• MDL Number: MFCD13561781
• PubChem SID: 162053021
• PubChem CID: 56831782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3764565
• LogD (pH = 7.4): 3.3770032
• Log P: 3.3770103
• Molar Refractivity: 89.8831 cm^3
• Polarizability: 33.17713 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false