tert-butyl 4-amino-6,7-dimethyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800815
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(cc2c(cc1C)C(CCN2C(=O)OC(C)(C)C)N)C
• Canonical SMILES: O=C(N1CCC(c2c1cc(C)c(c2)C)N)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-10-8-12-13(17)6-7-18(14(12)9-11(10)2)15(19)20-16(3,4)5/h8-9,13H,6-7,17H2,1-5H3
• InChIKey: COQMKRMHSKIIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-6,7-dimethyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-6,7-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
• Synonyms: tert-butyl 4-amino-6,7-dimethyl-3,4-dihydroquinoline-1(2H)-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10589976
• LogD (pH = 7.4): 1.0317414
• Log P: 2.849086
• Molar Refractivity: 80.5885 cm^3
• Polarizability: 31.266596 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%