2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 256113
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCCC1)Cc1ccc(N)cc1
• Canonical SMILES: O=C(N1CCCC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O/c13-11-5-3-10(4-6-11)9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2
• InChIKey: OZDIAFWIIAECIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-[2-oxo-2-(1-pyrrolidinyl)ethyl]aniline; 4-(2-oxo-2-pyrrolidin-1-ylethyl)aniline

Database IDs

• CAS Number: 926265-87-4
• MDL Number: MFCD09042999
• PubChem SID: 164312023
• PubChem CID: 16770712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79739386
• LogD (pH = 7.4): 0.8278722
• Log P: 0.82827514
• Molar Refractivity: 61.2226 cm^3
• Polarizability: 22.993868 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%