2-[(dimethylamino)methyl]-4-methylidene-1,5-diphenylpentane-1,5-dione hydrochloride

• ChemBase ID: 180904
• Molecular Formular: C21H24ClNO2
• Molecular Mass: 357.87376
• Monoisotopic Mass: 357.14955669
• SMILES: C(C(=O)c1ccccc1)(CC(=C)C(=O)c1ccccc1)CN(C)C.Cl
• Canonical SMILES: CN(CC(C(=O)c1ccccc1)CC(=C)C(=O)c1ccccc1)C.Cl
• InChI: InChI=1S/C21H23NO2.ClH/c1-16(20(23)17-10-6-4-7-11-17)14-19(15-22(2)3)21(24)18-12-8-5-9-13-18;/h4-13,19H,1,14-15H2,2-3H3;1H
• InChIKey: JLBHYJSFRILPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-methylidene-1,5-diphenylpentane-1,5-dione hydrochloride
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-methylidene-1,5-diphenylpentane-1,5-dione hydrochloride

Database IDs

• PubChem SID: 164236814
• PubChem CID: 13249700

CALCULATED PROPERTIES

• Acid pKa: 15.414198
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.593092
• LogD (pH = 7.4): 3.3454378
• Log P: 3.976833
• Molar Refractivity: 98.2261 cm^3
• Polarizability: 37.922806 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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