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

• ChemBase ID: 251601
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H14N2O/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7-8,12H2
• InChIKey: FCNVJAXZFYYOMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36151-42-5
• MDL Number: MFCD03724050
• PubChem SID: 164307511
• PubChem CID: 1133622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5573988
• LogD (pH = 7.4): -1.5971737
• Log P: 0.42779365
• Molar Refractivity: 55.4056 cm^3
• Polarizability: 21.52487 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%