1-[(4-aminophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 259084
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CCC1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CN1CCCC1=O
• InChI: InChI=1S/C11H14N2O/c12-10-5-3-9(4-6-10)8-13-7-1-2-11(13)14/h3-6H,1-2,7-8,12H2
• InChIKey: RWFPMCRAKVAYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-aminophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-aminophenyl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(4-aminophenyl)methyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD06740236
• PubChem SID: 164314994
• PubChem CID: 7148575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5110296
• LogD (pH = 7.4): 0.53924197
• Log P: 0.5396139
• Molar Refractivity: 56.4676 cm^3
• Polarizability: 21.150536 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.186

Product Information

• Purity: 95%