4-amino-1-propylpyrrolidin-2-one

• ChemBase ID: 50424
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)N(CC(C1)N)CCC
• Canonical SMILES: CCCN1CC(CC1=O)N
• InChI: InChI=1S/C7H14N2O/c1-2-3-9-5-6(8)4-7(9)10/h6H,2-5,8H2,1H3
• InChIKey: YDSUJYPZJPWCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-propylpyrrolidin-2-one
• Synonyms: 4-Amino-1-propyl-2-pyrrolidinone; 4-amino-1-propylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD09055321
• PubChem SID: 162055187
• PubChem CID: 43521156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3882232
• LogD (pH = 7.4): -2.0280578
• Log P: -0.5024808
• Molar Refractivity: 39.2922 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false