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

• ChemBase ID: 175331
• Molecular Formular: C19H23ClN2O4
• Molecular Mass: 378.84992
• Monoisotopic Mass: 378.13463491
• SMILES: c1c(ccc(c1)C(=O)CNC(CCc1ccc(cc1)[N+](=O)[O-])C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(CCc1ccc(cc1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C19H22N2O4.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;/h5-12,14,20H,3-4,13H2,1-2H3;1H
• InChIKey: ZJKMDLLJQONBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164231241
• PubChem CID: 71751090

CALCULATED PROPERTIES

• Polarizability: 36.847145 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 18.264744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0728693
• LogD (pH = 7.4): 2.7977326
• Log P: 3.6959348
• Molar Refractivity: 96.7704 cm^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N503065

Ractopamine (R071400) analog.