1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 264771
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CCC1)c1cc(C(N)C)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(N)C
• InChI: InChI=1S/C12H16N2O/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12(14)15/h2,4-5,8-9H,3,6-7,13H2,1H3
• InChIKey: PHDOEZIQADMSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(1-aminoethyl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD17167109
• PubChem SID: 164320681
• PubChem CID: 50987520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.125982
• LogD (pH = 7.4): -1.0677497
• Log P: 0.8443687
• Molar Refractivity: 59.8244 cm^3
• Polarizability: 23.368198 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%