[(2,4-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine hydrobromide

• ChemBase ID: 13980
• Molecular Formular: C16H19BrFNO2
• Molecular Mass: 356.2299632
• Monoisotopic Mass: 355.05831907
• SMILES: c1(ccc(cc1OC)OC)CNCc1ccc(cc1)F.Br
• Canonical SMILES: COc1cc(OC)ccc1CNCc1ccc(cc1)F.Br
• InChI: InChI=1S/C16H18FNO2.BrH/c1-19-15-8-5-13(16(9-15)20-2)11-18-10-12-3-6-14(17)7-4-12;/h3-9,18H,10-11H2,1-2H3;1H
• InChIKey: NEIWABMEZVDLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine hydrobromide
• IUPAC Traditional name: [(2,4-dimethoxyphenyl)methyl][(4-fluorophenyl)methyl]amine hydrobromide
• Synonyms: (2,4-Dimethoxy-benzyl)-(4-fluoro-benzyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD08146638
• PubChem SID: 160977287
• PubChem CID: 17132676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43998164
• LogD (pH = 7.4): 2.1615703
• Log P: 3.0834272
• Molar Refractivity: 77.0614 cm^3
• Polarizability: 29.809265 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false