2-{[benzyl(ethyl)amino]methyl}-4-fluoroaniline

• ChemBase ID: 49204
• Molecular Formular: C16H19FN2
• Molecular Mass: 258.3338632
• Monoisotopic Mass: 258.15322684
• SMILES: c1(CN(Cc2ccccc2)CC)c(ccc(c1)F)N
• Canonical SMILES: CCN(Cc1cc(F)ccc1N)Cc1ccccc1
• InChI: InChI=1S/C16H19FN2/c1-2-19(11-13-6-4-3-5-7-13)12-14-10-15(17)8-9-16(14)18/h3-10H,2,11-12,18H2,1H3
• InChIKey: KGJOAYMPLLBRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(ethyl)amino]methyl}-4-fluoroaniline
• IUPAC Traditional name: 2-{[benzyl(ethyl)amino]methyl}-4-fluoroaniline
• Synonyms: 2-{[Benzyl(ethyl)amino]methyl}-4-fluoroaniline

Database IDs

• MDL Number: MFCD12577680
• PubChem SID: 162053967
• PubChem CID: 43443749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5377757
• LogD (pH = 7.4): 2.3050735
• Log P: 3.3096995
• Molar Refractivity: 78.8787 cm^3
• Polarizability: 29.607748 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false