2-(4-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 19265
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)COc2ccc(N)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O2/c13-10-3-5-11(6-4-10)16-9-12(15)14-7-1-2-8-14/h3-6H,1-2,7-9,13H2
• InChIKey: FZHHLABSLKUOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(4-aminophenoxy)-1-(pyrrolidin-1-yl)ethanone; 2-(4-Amino-phenoxy)-1-pyrrolidin-1-yl-ethanone

Database IDs

• MDL Number: MFCD06662315
• PubChem SID: 160982572
• PubChem CID: 5305363

CALCULATED PROPERTIES

• Acid pKa: 16.586693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4101842
• LogD (pH = 7.4): 0.50941306
• Log P: 0.51083887
• Molar Refractivity: 62.4628 cm^3
• Polarizability: 23.676302 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false