1-(4-chlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride

• ChemBase ID: 82510
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: O=C(c1ccc(cc1)Cl)CCN(C)C.Cl
• Canonical SMILES: CN(CCC(=O)c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c1-13(2)8-7-11(14)9-3-5-10(12)6-4-9;/h3-6H,7-8H2,1-2H3;1H
• InChIKey: MQURAWQCJQTMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride
• Synonyms: 1-(4-Chlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride

Database IDs

• CAS Number: 1798-83-0
• MDL Number: MFCD00084951
• PubChem SID: 162069629
• PubChem CID: 200370

CALCULATED PROPERTIES

• Acid pKa: 15.672623
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4449921
• LogD (pH = 7.4): 1.327294
• Log P: 2.2634492
• Molar Refractivity: 59.394 cm^3
• Polarizability: 22.97771 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant