4-pentamethylbenzoylaniline

• ChemBase ID: 80860
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)C(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C18H21NO/c1-10-11(2)13(4)17(14(5)12(10)3)18(20)15-6-8-16(19)9-7-15/h6-9H,19H2,1-5H3
• InChIKey: JDZSNGLSNCZMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentamethylbenzoylaniline
• IUPAC Traditional name: 4-pentamethylbenzoylaniline
• Synonyms: (4-aminophenyl)(2,3,4,5,6-pentamethylphenyl)methanone

Database IDs

• MDL Number: MFCD00118551
• PubChem SID: 162067979
• PubChem CID: 2776675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.168767
• LogD (pH = 7.4): 5.1707544
• Log P: 5.1707797
• Molar Refractivity: 86.5399 cm^3
• Polarizability: 31.975813 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false