2-(4-amino-2,6-dimethylphenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 55970
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(c(cc(cc1C)N)C)OCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1c(C)cc(cc1C)N
• InChI: InChI=1S/C14H20N2O2/c1-10-7-12(15)8-11(2)14(10)18-9-13(17)16-5-3-4-6-16/h7-8H,3-6,9,15H2,1-2H3
• InChIKey: FPRFYNSOGLCVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2,6-dimethylphenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-amino-2,6-dimethylphenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: [3,5-Dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)-phenyl]amine

Database IDs

• MDL Number: MFCD07658186
• PubChem SID: 162060733
• PubChem CID: 5305381

CALCULATED PROPERTIES

• Acid pKa: 16.585773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2753487
• LogD (pH = 7.4): 1.5331488
• Log P: 1.5376817
• Molar Refractivity: 72.5452 cm^3
• Polarizability: 27.204065 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