1-(furan-2-carbonyl)-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118365
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: N1(C(=O)c2occc2)c2cc(N)ccc2CCC1
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2)C(=O)c1ccco1
• InChI: InChI=1S/C14H14N2O2/c15-11-6-5-10-3-1-7-16(12(10)9-11)14(17)13-4-2-8-18-13/h2,4-6,8-9H,1,3,7,15H2
• InChIKey: NNOLELXTLALXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-(2-furoyl)-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD09261815
• PubChem SID: 162089769
• PubChem CID: 16642540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6392189
• LogD (pH = 7.4): 1.6449016
• Log P: 1.6449746
• Molar Refractivity: 69.7093 cm^3
• Polarizability: 25.743917 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.134

Product Information

• Purity: 95+%