4-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2-diamine

• ChemBase ID: 249100
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: c1(cc(ccc1NCCOc1cc(ccc1)C)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)NCCOc1cccc(c1)C
• InChI: InChI=1S/C15H17FN2O/c1-11-3-2-4-13(9-11)19-8-7-18-15-6-5-12(16)10-14(15)17/h2-6,9-10,18H,7-8,17H2,1H3
• InChIKey: JJAOUFCEAZWPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2-diamine
• IUPAC Traditional name: 4-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2-diamine
• Synonyms: 4-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2-diamine

Database IDs

• MDL Number: MFCD16284571
• PubChem SID: 164305010
• PubChem CID: 55013183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.886698
• LogD (pH = 7.4): 2.9168723
• Log P: 2.917271
• Molar Refractivity: 76.762 cm^3
• Polarizability: 27.979132 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 3.236

Product Information

• Purity: 95%