1-(4-methylphenyl)-2-[(propan-2-yl)amino]ethan-1-one hydrochloride

• ChemBase ID: 171861
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1cc(ccc1C(=O)CNC(C)C)C.Cl
• Canonical SMILES: CC(NCC(=O)c1ccc(cc1)C)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-9(2)13-8-12(14)11-6-4-10(3)5-7-11;/h4-7,9,13H,8H2,1-3H3;1H
• InChIKey: RRJVLGBFFKXPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-[(propan-2-yl)amino]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(isopropylamino)-1-(4-methylphenyl)ethanone hydrochloride
• Synonyms: 2-[(1-Methylethyl)amino]-1-(4-methylphenyl)ethanone Hydrochloride; 2-Isopropylamino-4'-methylacetophenone Hydrochloride

Database IDs

• CAS Number: 23164-08-1
• PubChem SID: 164227771
• PubChem CID: 71749590

CALCULATED PROPERTIES

• Acid pKa: 18.229376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20210122
• LogD (pH = 7.4): 1.5314982
• Log P: 2.3261483
• Molar Refractivity: 58.8037 cm^3
• Polarizability: 22.897476 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid