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

• ChemBase ID: 31962
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CCC1)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CN1CCCC1=O.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-8-10-4-1-2-5-11(10)9-14-7-3-6-12(14)15;/h1-2,4-5H,3,6-9,13H2;1H
• InChIKey: ORVNCVCECVJBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971402
• PubChem SID: 160995269
• PubChem CID: 43810531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4404368
• LogD (pH = 7.4): -1.2201941
• Log P: 0.49430832
• Molar Refractivity: 60.2406 cm^3
• Polarizability: 23.378368 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%