2-amino-1-(4-propoxyphenyl)ethan-1-one hydrochloride

• ChemBase ID: 269240
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(c1ccc(cc1)OCCC)CN.Cl
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)CN.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-7-14-10-5-3-9(4-6-10)11(13)8-12;/h3-6H,2,7-8,12H2,1H3;1H
• InChIKey: XNIFIRCNFRAWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-propoxyphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-propoxyphenyl)ethanone hydrochloride
• Synonyms: 2-amino-1-(4-propoxyphenyl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD00196260
• PubChem SID: 164325150
• PubChem CID: 50988222

CALCULATED PROPERTIES

• Acid pKa: 18.448309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48121065
• LogD (pH = 7.4): 1.0615022
• Log P: 1.3284225
• Molar Refractivity: 55.5563 cm^3
• Polarizability: 21.787024 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%