3-(3-aminophenyl)-1-(pentamethylphenyl)propan-1-one

• ChemBase ID: 80904
• Molecular Formular: C20H25NO
• Molecular Mass: 295.4186
• Monoisotopic Mass: 295.19361443
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)CCc1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)CCC(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C20H25NO/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(21)11-17/h6-8,11H,9-10,21H2,1-5H3
• InChIKey: FZDMZWPHYLMSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-1-(pentamethylphenyl)propan-1-one
• IUPAC Traditional name: 3-(3-aminophenyl)-1-(pentamethylphenyl)propan-1-one
• Synonyms: 3-(3-aminophenyl)-1-(pentamethylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD01569951
• PubChem SID: 162068023
• PubChem CID: 2776728

CALCULATED PROPERTIES

• Acid pKa: 17.235537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5245647
• LogD (pH = 7.4): 5.54768
• Log P: 5.5479827
• Molar Refractivity: 95.6901 cm^3
• Polarizability: 35.502186 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false