4-amino-1-(2-phenylethyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 30880
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CC(C1)N)CCc1ccccc1.Cl
• Canonical SMILES: NC1CC(=O)N(C1)CCc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11-8-12(15)14(9-11)7-6-10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
• InChIKey: DEWGYXMYYGDGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-phenylethyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2-phenylethyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-Amino-1-phenethyl-pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD11506523
• PubChem SID: 160994187
• PubChem CID: 46736461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2544172
• LogD (pH = 7.4): -0.8942477
• Log P: 0.63132316
• Molar Refractivity: 59.3872 cm^3
• Polarizability: 23.385403 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false