[(2,3-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid

• ChemBase ID: 12652
• Molecular Formular: C18H20FNO6
• Molecular Mass: 365.3529032
• Monoisotopic Mass: 365.12746559
• SMILES: c1cc(c(c(c1)CNCc1ccc(cc1)F)OC)OC.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cccc(c1OC)CNCc1ccc(cc1)F
• InChI: InChI=1S/C16H18FNO2.C2H2O4/c1-19-15-5-3-4-13(16(15)20-2)11-18-10-12-6-8-14(17)9-7-12;3-1(4)2(5)6/h3-9,18H,10-11H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: SYUHMQFKPHXDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
• Synonyms: (2,3-Dimethoxy-benzyl)-(4-fluoro-benzyl)-amine oxalate

Database IDs

• MDL Number: MFCD02622786
• PubChem SID: 160975959
• PubChem CID: 17367749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47377393
• LogD (pH = 7.4): 2.2005062
• Log P: 3.0834272
• Molar Refractivity: 77.0614 cm^3
• Polarizability: 29.810799 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false