1-{[4-(2-aminoethyl)phenyl]methyl}pyrrolidin-2-one hydrochloride

• ChemBase ID: 278668
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(C(=O)CCC1)Cc1ccc(cc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCC1=O.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c14-8-7-11-3-5-12(6-4-11)10-15-9-1-2-13(15)16;/h3-6H,1-2,7-10,14H2;1H
• InChIKey: ZAWQBDPYKNUXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-aminoethyl)phenyl]methyl}pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-{[4-(2-aminoethyl)phenyl]methyl}pyrrolidin-2-one hydrochloride
• Synonyms: 1-{[4-(2-aminoethyl)phenyl]methyl}pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233496
• PubChem SID: 164334578
• PubChem CID: 54594949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2267404
• LogD (pH = 7.4): -1.5192815
• Log P: 0.78296953
• Molar Refractivity: 64.9956 cm^3
• Polarizability: 25.14698 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%