1-(dimethylamino)-4-phenoxypent-1-en-3-one

• ChemBase ID: 112896
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=CN(C)C)C(=O)C(Oc1ccccc1)C
• Canonical SMILES: CC(C(=O)C=CN(C)C)Oc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-11(13(15)9-10-14(2)3)16-12-7-5-4-6-8-12/h4-11H,1-3H3
• InChIKey: LBVHCCRCTWKYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-4-phenoxypent-1-en-3-one
• IUPAC Traditional name: 1-(dimethylamino)-4-phenoxypent-1-en-3-one
• Synonyms: 1-(dimethylamino)-4-phenoxypent-1-en-3-one

Database IDs

• MDL Number: MFCD00139117
• PubChem SID: 162098269
• PubChem CID: 4362725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6109535
• LogD (pH = 7.4): 2.4974048
• Log P: 2.5362756
• Molar Refractivity: 65.003 cm^3
• Polarizability: 24.86261 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%