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

• ChemBase ID: 125415
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: Cc1ccc(cc1)C(=O)C(C)N1CCCC1
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C)N1CCCC1
• InChI: InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
• InChIKey: APSJUNFBAXIXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313393-58-6
• PubChem SID: 162219765
• PubChem CID: 6430745
• Wikipedia Title: 4'-Methyl-α-pyrrolidinopropiophenone

CALCULATED PROPERTIES

• Acid pKa: 17.565632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94965225
• LogD (pH = 7.4): 2.573835
• Log P: 2.9103749
• Molar Refractivity: 66.9659 cm^3
• Polarizability: 25.851145 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled