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

• ChemBase ID: 55194
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(ccc(cc1)C(=O)CCN(C)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)CCN(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-13(2)9-8-12(14)10-4-6-11(15-3)7-5-10;/h4-7H,8-9H2,1-3H3;1H
• InChIKey: WWMSOMMTYFMTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00156682
• PubChem SID: 162059957
• PubChem CID: 78910

CALCULATED PROPERTIES

• Acid pKa: 15.895535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.235813
• LogD (pH = 7.4): 0.53458774
• Log P: 1.5017333
• Molar Refractivity: 61.0524 cm^3
• Polarizability: 23.631147 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false