1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 175332
• Molecular Formular: C19H25ClN2O4
• Molecular Mass: 380.8658
• Monoisotopic Mass: 380.15028497
• SMILES: c1c(ccc(c1)C(CNC(CCc1ccc(cc1)[N+](=O)[O-])C)O)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(CNC(CCc1ccc(cc1)[N+](=O)[O-])C)O.Cl
• InChI: InChI=1S/C19H24N2O4.ClH/c1-14(3-4-15-5-9-17(10-6-15)21(23)24)20-13-19(22)16-7-11-18(25-2)12-8-16;/h5-12,14,19-20,22H,3-4,13H2,1-2H3;1H
• InChIKey: WJDPXYJBBJAWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol hydrochloride
• Synonyms: 2-(4-(4-Nitrophenyl)butan-2-ylamino)-1-(4-methoxyphenyl)ethanol Hydrochloride

Database IDs

• PubChem SID: 164231242
• PubChem CID: 71751092

CALCULATED PROPERTIES

• Acid pKa: 14.126543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3568203
• LogD (pH = 7.4): 1.2616754
• Log P: 3.5578506
• Molar Refractivity: 97.4438 cm^3
• Polarizability: 37.408985 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 178-181°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N503070

Ractopamine (R071400) analog.