2-(pentyloxy)-5-phenylaniline

• ChemBase ID: 52179
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: Nc1c(ccc(c1)c1ccccc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1N)c1ccccc1
• InChI: InChI=1S/C17H21NO/c1-2-3-7-12-19-17-11-10-15(13-16(17)18)14-8-5-4-6-9-14/h4-6,8-11,13H,2-3,7,12,18H2,1H3
• InChIKey: AMXKEKVPPZQNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentyloxy)-5-phenylaniline
• IUPAC Traditional name: 2-(pentyloxy)-5-phenylaniline
• Synonyms: 2-Pentyloxy-5-phenylaniline

Database IDs

• CAS Number: 206761-83-3
• MDL Number: MFCD00270119
• PubChem SID: 162056942
• PubChem CID: 2760313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3794827
• LogD (pH = 7.4): 4.402046
• Log P: 4.402342
• Molar Refractivity: 80.8324 cm^3
• Polarizability: 32.414524 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false