1-[4-(dimethylamino)phenyl]propan-1-one

• ChemBase ID: 237876
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(N(C)C)ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H15NO/c1-4-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3
• InChIKey: ONCICIKBSHQJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]propan-1-one
• Synonyms: 1-[4-(dimethylamino)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD01695246
• PubChem SID: 164293786
• PubChem CID: 117839

CALCULATED PROPERTIES

• Acid pKa: 17.16027
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.336038
• LogD (pH = 7.4): 2.3394296
• Log P: 2.339473
• Molar Refractivity: 55.5163 cm^3
• Polarizability: 20.733034 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%