4-(aminomethyl)-1-ethylpyrrolidin-2-one

• ChemBase ID: 116976
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)CC(C1)CN)CC
• Canonical SMILES: NCC1CC(=O)N(C1)CC
• InChI: InChI=1S/C7H14N2O/c1-2-9-5-6(4-8)3-7(9)10/h6H,2-5,8H2,1H3
• InChIKey: IOGQMMMEYZCTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-ethylpyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-ethylpyrrolidin-2-one
• Synonyms: 4-(aminomethyl)-1-ethylpyrrolidin-2-one

Database IDs

• CAS Number: 936940-31-7
• MDL Number: MFCD09055200
• PubChem SID: 162101839
• PubChem CID: 45791024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.144674
• LogD (pH = 7.4): -3.4203444
• Log P: -1.1361561
• Molar Refractivity: 39.8622 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.938

Product Information

• Purity: 95+%