4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol

• ChemBase ID: 170281
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: c1cc(ccc1C(CN(C(CCc1ccc(cc1)O)C)Cc1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(CCc1ccc(cc1)O)C)CC(c1ccc(cc1)O)O
• InChI: InChI=1S/C25H29NO4/c1-18(2-3-19-4-10-22(27)11-5-19)26(16-20-6-12-23(28)13-7-20)17-25(30)21-8-14-24(29)15-9-21/h4-15,18,25,27-30H,2-3,16-17H2,1H3
• InChIKey: PNPKXWAWXWHYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol
• IUPAC Traditional name: 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl][(4-hydroxyphenyl)methyl]amino}ethyl)phenol
• Synonyms: 4-Hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]-N-(4-hydroxy)benzylamino]methyl]benzenemethanol; N-(4-Hydroxy)benzyl Ractopamine

Database IDs

• CAS Number: 1330264-65-7
• PubChem SID: 164226191
• PubChem CID: 71748902

CALCULATED PROPERTIES

• Acid pKa: 9.02568
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.553179
• LogD (pH = 7.4): 2.7058387
• Log P: 3.9373653
• Molar Refractivity: 119.5059 cm^3
• Polarizability: 46.287502 Å^3
• Polar Surface Area: 84.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true