1-(4-methylphenyl)-2-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 125413
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C1CCCN1C(CC)C(=O)c1ccc(cc1)C
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C15H21NO/c1-3-14(16-10-4-5-11-16)15(17)13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3
• InChIKey: NXNPGAAZKYDOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)butan-1-one
• Synonyms: 4'-Methyl-α-pyrrolidinobutiophenone

Database IDs

• PubChem SID: 162219763
• PubChem CID: 57486975
• Wikipedia Title: 4'-Methyl-α-pyrrolidinobutiophenone

CALCULATED PROPERTIES

• Acid pKa: 18.19682
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1833818
• LogD (pH = 7.4): 2.907459
• Log P: 3.4328973
• Molar Refractivity: 71.4899 cm^3
• Polarizability: 27.697012 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true