2-amino-1-[3,4-bis(benzyloxy)phenyl]propan-1-one hydrochloride

• ChemBase ID: 159996
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c1c(c(ccc1C(=O)C(C)N)OCc1ccccc1)OCc1ccccc1.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)C(N)C.Cl
• InChI: InChI=1S/C23H23NO3.ClH/c1-17(24)23(25)20-12-13-21(26-15-18-8-4-2-5-9-18)22(14-20)27-16-19-10-6-3-7-11-19;/h2-14,17H,15-16,24H2,1H3;1H
• InChIKey: VXXGJJVSGLJFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3,4-bis(benzyloxy)phenyl]propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[3,4-bis(benzyloxy)phenyl]propan-1-one hydrochloride
• Synonyms: 2-Amino-3',4'-dibenzyloxypropiophenone Hydrochloride

Database IDs

• CAS Number: 1219199-37-7
• PubChem SID: 162254131
• PubChem CID: 46780246

CALCULATED PROPERTIES

• Acid pKa: 18.68384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2929983
• LogD (pH = 7.4): 3.9238048
• Log P: 4.3091316
• Molar Refractivity: 106.466 cm^3
• Polarizability: 41.668858 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Hydrochloric Acid; Methanol
• Apperance: Yellow Powder
• Melting Point: 176-178°C