N-[(4-fluorophenyl)methyl]-2-(2-methylpropoxy)aniline

• ChemBase ID: 29412
• Molecular Formular: C17H20FNO
• Molecular Mass: 273.3452032
• Monoisotopic Mass: 273.15289249
• SMILES: N(c1c(OCC(C)C)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(COc1ccccc1NCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FNO/c1-13(2)12-20-17-6-4-3-5-16(17)19-11-14-7-9-15(18)10-8-14/h3-10,13,19H,11-12H2,1-2H3
• InChIKey: WRFAKEZAIYGXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-(2-methylpropoxy)aniline
• Synonyms: N-(4-Fluorobenzyl)-2-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688015
• PubChem SID: 160992719
• PubChem CID: 28308729

CALCULATED PROPERTIES

• Acid pKa: 19.017082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3761744
• LogD (pH = 7.4): 4.3995247
• Log P: 4.399831
• Molar Refractivity: 81.2882 cm^3
• Polarizability: 30.593506 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