2-[3-(aminomethyl)phenoxy]-N,N-dimethylacetamide

• ChemBase ID: 259774
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(N(C)C)COc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)OCC(=O)N(C)C
• InChI: InChI=1S/C11H16N2O2/c1-13(2)11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,7-8,12H2,1-2H3
• InChIKey: RYPPCJWNXCARPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)phenoxy]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[3-(aminomethyl)phenoxy]-N,N-dimethylacetamide
• Synonyms: 2-[3-(aminomethyl)phenoxy]-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD09045227
• PubChem SID: 164315684
• PubChem CID: 16772899

CALCULATED PROPERTIES

• Acid pKa: 16.649006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9203336
• LogD (pH = 7.4): -1.9232615
• Log P: 0.059735812
• Molar Refractivity: 58.6948 cm^3
• Polarizability: 22.941078 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%