4-(aminomethyl)-1-methyl-5-phenylpyrrolidin-2-one

• ChemBase ID: 248517
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CC(C1c1ccccc1)CN)C
• Canonical SMILES: NCC1CC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C12H16N2O/c1-14-11(15)7-10(8-13)12(14)9-5-3-2-4-6-9/h2-6,10,12H,7-8,13H2,1H3
• InChIKey: VPJNCUJVFAIGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-methyl-5-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-methyl-5-phenylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-methyl-5-phenylpyrrolidin-2-one

Database IDs

• PubChem SID: 164304427
• PubChem CID: 71758515

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.706037
• LogD (pH = 7.4): -1.8506532
• Log P: 0.2912761
• Molar Refractivity: 59.3964 cm^3
• Polarizability: 23.382778 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%