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

• ChemBase ID: 31160
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCC1)Cc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)CN1CCCC1=O
• InChI: InChI=1S/C12H16N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,8-9,13H2
• InChIKey: KRFATMODVNOAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[3-(aminomethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[3-(aminomethyl)benzyl]pyrrolidin-2-one; 1-(3-Aminomethyl-benzyl)-pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09738343
• PubChem SID: 160994467
• PubChem CID: 16791545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4916887
• LogD (pH = 7.4): -1.537595
• Log P: 0.49430832
• Molar Refractivity: 60.2406 cm^3
• Polarizability: 23.378365 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0070

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%