4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol

• ChemBase ID: 796698
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: c1(c(cc(cc1)CCNCCCCCCNCCc1ccccc1)O)O
• Canonical SMILES: Oc1cc(CCNCCCCCCNCCc2ccccc2)ccc1O
• InChI: InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2
• InChIKey: RYBJORHCUPVNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol
• IUPAC Traditional name: dopexamine
• Synonyms: 4-(2-((6-(PhenethylaMino)hexyl)aMino)ethyl)benzene-1,2-diol

Database IDs

• CAS Number: 86197-47-9

CALCULATED PROPERTIES

• Acid pKa: 10.712908
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1257062
• LogD (pH = 7.4): -0.9569923
• Log P: 2.977305
• Molar Refractivity: 108.8268 cm^3
• Polarizability: 42.479355 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%