tert-butyl 4-amino-7-(dimethylamino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 800821
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(cc2c(cc1)C(CCN2C(=O)OC(C)(C)C)N)N(C)C
• Canonical SMILES: O=C(N1CCC(c2c1cc(cc2)N(C)C)N)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-8-13(17)12-7-6-11(18(4)5)10-14(12)19/h6-7,10,13H,8-9,17H2,1-5H3
• InChIKey: NQRPEMODMGQRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0377163
• LogD (pH = 7.4): 0.076198995
• Log P: 1.9302872
• Molar Refractivity: 84.9347 cm^3
• Polarizability: 32.560406 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%