4-amino-1-(2-ethoxyethyl)pyrrolidin-2-one

• ChemBase ID: 50426
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1(=O)N(CC(C1)N)CCOCC
• Canonical SMILES: CCOCCN1CC(CC1=O)N
• InChI: InChI=1S/C8H16N2O2/c1-2-12-4-3-10-6-7(9)5-8(10)11/h7H,2-6,9H2,1H3
• InChIKey: KSBFAAAKPBZYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-ethoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(2-ethoxyethyl)pyrrolidin-2-one
• Synonyms: 4-Amino-1-(2-ethoxyethyl)-2-pyrrolidinone

Database IDs

• MDL Number: MFCD12080226
• PubChem SID: 162055189
• PubChem CID: 43591450

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9577065
• LogD (pH = 7.4): -2.5975082
• Log P: -1.0719787
• Molar Refractivity: 45.8117 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false