tert-butyl 5-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase ID: 814214
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1cc2c(c(c1)CN)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1cccc2c1CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6H,7-10,16H2,1-3H3
• InChIKey: RGIPNUSHCFRGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• Synonyms: tert-butyl 5-(aminomethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database IDs

• CAS Number: 1196156-49-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0002227
• LogD (pH = 7.4): -0.00726693
• Log P: 1.9804447
• Molar Refractivity: 76.0841 cm^3
• Polarizability: 29.588873 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%