4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine

• ChemBase ID: 293799
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)OCCCOc1ccc(cc1N)N
• InChI: InChI=1S/C15H20N4O2/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19/h2-5,8-9H,1,6-7,16-19H2
• InChIKey: MWKPYVXITDAZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
• IUPAC Traditional name: 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
• Synonyms: 4,4'-(Propane-1,3-diylbis(oxy))bis(benzene-1,3-diamine)

Database IDs

• CAS Number: 81892-72-0
• MDL Number: MFCD08460114
• PubChem SID: 180679330
• PubChem CID: 9904042

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5015997
• LogD (pH = 7.4): 0.18996735
• Log P: 0.20388009
• Molar Refractivity: 86.7404 cm^3
• Polarizability: 31.364033 Å^3
• Polar Surface Area: 122.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%