1-[3-(aminomethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 257737
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CCC1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C11H14N2O/c12-8-9-3-1-4-10(7-9)13-6-2-5-11(13)14/h1,3-4,7H,2,5-6,8,12H2
• InChIKey: VPYXDVFIUAVMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(aminomethyl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09730768
• PubChem SID: 164313647
• PubChem CID: 16784042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5037165
• LogD (pH = 7.4): -1.2719976
• Log P: 0.42779365
• Molar Refractivity: 55.4056 cm^3
• Polarizability: 21.524912 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%