[(2-chloro-8-methylquinolin-3-yl)methyl][(4-fluorophenyl)methyl]amine

• ChemBase ID: 62456
• Molecular Formular: C18H16ClFN2
• Molecular Mass: 314.7844432
• Monoisotopic Mass: 314.09860442
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCc1ccc(F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)CNCc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C18H16ClFN2/c1-12-3-2-4-14-9-15(18(19)22-17(12)14)11-21-10-13-5-7-16(20)8-6-13/h2-9,21H,10-11H2,1H3
• InChIKey: KUROUSXHIHJMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-8-methylquinolin-3-yl)methyl][(4-fluorophenyl)methyl]amine
• IUPAC Traditional name: [(2-chloro-8-methylquinolin-3-yl)methyl][(4-fluorophenyl)methyl]amine
• Synonyms: (2-Chloro-8-methyl-quinolin-3-ylmethyl)-(4-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD11052033
• PubChem SID: 162028195
• PubChem CID: 25916012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4674416
• LogD (pH = 7.4): 4.2000456
• Log P: 4.894068
• Molar Refractivity: 88.9636 cm^3
• Polarizability: 35.08791 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false