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

• ChemBase ID: 797939
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1cc2c(cc1)CC(N(C2)C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCC1Cc2ccccc2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-12-7-5-4-6-11(12)8-13(17)9-16/h4-7,13H,8-10,16H2,1-3H3
• InChIKey: OIYBOYJWGVDLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.791666
• LogD (pH = 7.4): 0.5097274
• Log P: 2.1174595
• Molar Refractivity: 75.2307 cm^3
• Polarizability: 29.593716 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%