2-(3-aminophenoxy)-N,N-diethylacetamide

• ChemBase ID: 256923
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(N(CC)CC)COc1cc(N)ccc1
• Canonical SMILES: CCN(C(=O)COc1cccc(c1)N)CC
• InChI: InChI=1S/C12H18N2O2/c1-3-14(4-2)12(15)9-16-11-7-5-6-10(13)8-11/h5-8H,3-4,9,13H2,1-2H3
• InChIKey: VXFQVHSRMJKAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)-N,N-diethylacetamide
• IUPAC Traditional name: 2-(3-aminophenoxy)-N,N-diethylacetamide
• Synonyms: 2-(3-aminophenoxy)-N,N-diethylacetamide

Database IDs

• MDL Number: MFCD09048837
• PubChem SID: 164312833
• PubChem CID: 16776391

CALCULATED PROPERTIES

• Acid pKa: 16.591747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8060861
• LogD (pH = 7.4): 0.81849676
• Log P: 0.81865734
• Molar Refractivity: 64.419 cm^3
• Polarizability: 24.402473 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%