1-(3,4-dihydroxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one hydrochloride

• ChemBase ID: 119393
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(cc(c(cc1)O)O)C(=O)CNC(C)C.Cl
• Canonical SMILES: CC(NCC(=O)c1ccc(c(c1)O)O)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,12-14H,6H2,1-2H3;1H
• InChIKey: IUNGEEAXDFWWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydroxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanone hydrochloride
• Synonyms: 1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanone hydrochloride

Database IDs

• PubChem SID: 162107564
• PubChem CID: 2830496

CALCULATED PROPERTIES

• Acid pKa: 7.5600348
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2127112
• LogD (pH = 7.4): 0.3751187
• Log P: 0.5271794
• Molar Refractivity: 57.7243 cm^3
• Polarizability: 22.327543 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds