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

• ChemBase ID: 12646
• Molecular Formular: C16H19ClFNO
• Molecular Mass: 295.7795632
• Monoisotopic Mass: 295.11392013
• SMILES: c1ccc(c(c1)CCNCc1c(cccc1)OC)F.Cl
• Canonical SMILES: COc1ccccc1CNCCc1ccccc1F.Cl
• InChI: InChI=1S/C16H18FNO.ClH/c1-19-16-9-5-3-7-14(16)12-18-11-10-13-6-2-4-8-15(13)17;/h2-9,18H,10-12H2,1H3;1H
• InChIKey: BPVPPWZWOHHWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185293-47-3
• MDL Number: MFCD06800763
• PubChem SID: 160975953
• PubChem CID: 45074803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4536775
• LogD (pH = 7.4): 1.8583535
• Log P: 3.5297596
• Molar Refractivity: 75.3532 cm^3
• Polarizability: 29.062206 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