4-[3-(4-aminophenoxy)propoxy]aniline

• ChemBase ID: 84127
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: Nc1ccc(cc1)OCCCOc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)OCCCOc1ccc(cc1)N
• InChI: InChI=1S/C15H18N2O2/c16-12-2-6-14(7-3-12)18-10-1-11-19-15-8-4-13(17)5-9-15/h2-9H,1,10-11,16-17H2
• InChIKey: KWFFEQXPFFDJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-aminophenoxy)propoxy]aniline
• IUPAC Traditional name: 4-[3-(4-aminophenoxy)propoxy]aniline
• Synonyms: 4-[3-(4-Aminophenoxy)propoxy]aniline; 4,4'-[Propane-1,3-diylbis(oxy)]dianiline; 1,3-Bis(4-aminophenoxy)propane

Database IDs

• CAS Number: 52980-20-8
• MDL Number: MFCD00025331
• PubChem SID: 162071243
• PubChem CID: 572769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6189271
• LogD (pH = 7.4): 1.8581808
• Log P: 1.861732
• Molar Refractivity: 77.3396 cm^3
• Polarizability: 29.081179 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant