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

• ChemBase ID: 272372
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: N1(C(=O)CCC1)Cc1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)CN1CCCC1=O.Cl
• InChI: InChI=1S/C12H16N2O.ClH/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;1H
• InChIKey: HZRXDBSODJVPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380664
• PubChem SID: 164328282
• PubChem CID: 50988702

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

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.0070

Product Information

• Purity: 95%