1-[4-(1-aminoethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 264770
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)C(N)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(N)C
• InChI: InChI=1S/C12H16N2O/c1-9(13)10-4-6-11(7-5-10)14-8-2-3-12(14)15/h4-7,9H,2-3,8,13H2,1H3
• InChIKey: IIPWVKDPLQHHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167108
• PubChem SID: 164320680
• PubChem CID: 50987521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.159765
• LogD (pH = 7.4): -1.3788793
• Log P: 0.8443687
• Molar Refractivity: 59.8244 cm^3
• Polarizability: 23.368155 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%