[(4-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride

• ChemBase ID: 11542
• Molecular Formular: C16H19ClFNO
• Molecular Mass: 295.7795632
• Monoisotopic Mass: 295.11392013
• SMILES: c1(F)ccc(cc1)CNCCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C16H18FNO.ClH/c1-19-16-8-4-13(5-9-16)10-11-18-12-14-2-6-15(17)7-3-14;/h2-9,18H,10-12H2,1H3;1H
• InChIKey: YMECAIGQFUYXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(4-fluorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine hydrochloride
• Synonyms: (4-Fluoro-benzyl)-[2-(4-methoxy-phenyl)-ethyl]-amine hydrochloride

Database IDs

• MDL Number: MFCD06800723
• PubChem SID: 160974849
• PubChem CID: 45074765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33603218
• LogD (pH = 7.4): 1.3003109
• Log P: 3.5297596
• Molar Refractivity: 75.3532 cm^3
• Polarizability: 29.05986 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false