propan-2-yl 4-amino-2-methylquinoline-6-carboxylate

• ChemBase ID: 123220
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c(nc(cc2N)C)ccc(C(=O)OC(C)C)c1
• Canonical SMILES: CC(OC(=O)c1ccc2c(c1)c(N)cc(n2)C)C
• InChI: InChI=1S/C14H16N2O2/c1-8(2)18-14(17)10-4-5-13-11(7-10)12(15)6-9(3)16-13/h4-8H,1-3H3,(H2,15,16)
• InChIKey: XJBXMQJETOGQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-amino-2-methylquinoline-6-carboxylate
• IUPAC Traditional name: isopropyl 4-amino-2-methylquinoline-6-carboxylate
• Synonyms: isopropyl 4-amino-2-methylquinoline-6-carboxylate

Database IDs

• PubChem SID: 162217573
• PubChem CID: 33730490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42780763
• LogD (pH = 7.4): 1.1365141
• Log P: 2.2102046
• Molar Refractivity: 70.4639 cm^3
• Polarizability: 27.949387 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true