1-{3-[methyl(phenyl)amino]propyl}-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 260055
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)C=CC1=O)CCCN(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C14H16N2O2/c1-15(12-6-3-2-4-7-12)10-5-11-16-13(17)8-9-14(16)18/h2-4,6-9H,5,10-11H2,1H3
• InChIKey: DBJCHYFZMPMUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[methyl(phenyl)amino]propyl}-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-{3-[methyl(phenyl)amino]propyl}pyrrole-2,5-dione
• Synonyms: 1-{3-[methyl(phenyl)amino]propyl}-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11524387
• PubChem SID: 164315965
• PubChem CID: 19438633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2902504
• LogD (pH = 7.4): 1.5528699
• Log P: 1.5574976
• Molar Refractivity: 71.6311 cm^3
• Polarizability: 26.51167 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%