3,3-bis(methylamino)-1-(2-methylphenyl)prop-2-en-1-one

• ChemBase ID: 283115
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=C(NC)NC)C(=O)c1c(C)cccc1
• Canonical SMILES: CNC(=CC(=O)c1ccccc1C)NC
• InChI: InChI=1S/C12H16N2O/c1-9-6-4-5-7-10(9)11(15)8-12(13-2)14-3/h4-8,13-14H,1-3H3
• InChIKey: JCOICJXAKUQCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(methylamino)-1-(2-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3,3-bis(methylamino)-1-(2-methylphenyl)prop-2-en-1-one
• Synonyms: 3,3-bis(methylamino)-1-(2-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD20501948
• PubChem SID: 180668646
• PubChem CID: 54595621

CALCULATED PROPERTIES

• Acid pKa: 17.96514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8407339
• LogD (pH = 7.4): 2.0750947
• Log P: 2.0790758
• Molar Refractivity: 72.2701 cm^3
• Polarizability: 23.385027 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%