1-[3-(benzylamino)propyl]pyrrolidin-2-one hydrochloride

• ChemBase ID: 124210
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(C(=O)CCC1)CCCNCc1ccccc1.Cl
• Canonical SMILES: O=C1CCCN1CCCNCc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c17-14-8-4-10-16(14)11-5-9-15-12-13-6-2-1-3-7-13;/h1-3,6-7,15H,4-5,8-12H2;1H
• InChIKey: YMGAGSHISYQDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzylamino)propyl]pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-[3-(benzylamino)propyl]pyrrolidin-2-one hydrochloride
• Synonyms: 1-(3-(benzylamino)propyl)pyrrolidin-2-one hydrochloride

Database IDs

• PubChem SID: 162218563
• PubChem CID: 17211877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1292098
• LogD (pH = 7.4): -1.1617666
• Log P: 1.0640962
• Molar Refractivity: 69.357 cm^3
• Polarizability: 27.072214 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl