3-amino-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 234969
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(=O)N(CCC1N)CCCc1ccccc1
• Canonical SMILES: O=C1C(N)CCN1CCCc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12-8-10-15(13(12)16)9-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
• InChIKey: WUCWBIFFYUCGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(3-phenylpropyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689873
• PubChem SID: 164290879
• PubChem CID: 61551706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6068715
• LogD (pH = 7.4): 0.018471586
• Log P: 1.051028
• Molar Refractivity: 64.2293 cm^3
• Polarizability: 25.229807 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%