(2H-1,3-benzodioxol-5-ylmethyl)[2-(4-fluorophenyl)ethyl]amine hydrochloride

• ChemBase ID: 14569
• Molecular Formular: C16H17ClFNO2
• Molecular Mass: 309.7630832
• Monoisotopic Mass: 309.09318469
• SMILES: c12c(ccc(c1)CNCCc1ccc(cc1)F)OCO2.Cl
• Canonical SMILES: Fc1ccc(cc1)CCNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C16H16FNO2.ClH/c17-14-4-1-12(2-5-14)7-8-18-10-13-3-6-15-16(9-13)20-11-19-15;/h1-6,9,18H,7-8,10-11H2;1H
• InChIKey: SIBQIXJHUOYAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(4-fluorophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(4-fluorophenyl)ethyl]amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-[2-(4-fluoro-phenyl)-ethyl]-amine hydrochloride

Database IDs

• MDL Number: MFCD06799781
• PubChem SID: 160977876
• PubChem CID: 45074881

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.1289934
• LogD (pH = 7.4): 1.1745982
• Log P: 3.3106644
• Molar Refractivity: 74.6569 cm^3
• Polarizability: 29.00801 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false