2-[3-(aminomethyl)phenoxy]-N-ethylacetamide

• ChemBase ID: 261120
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(NCC)COc1cc(CN)ccc1
• Canonical SMILES: CCNC(=O)COc1cccc(c1)CN
• InChI: InChI=1S/C11H16N2O2/c1-2-13-11(14)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,7-8,12H2,1H3,(H,13,14)
• InChIKey: BALUZDRRZZDJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044197
• PubChem SID: 164317030
• PubChem CID: 16771891

CALCULATED PROPERTIES

• Acid pKa: 15.252223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7872024
• LogD (pH = 7.4): -1.790133
• Log P: 0.1928677
• Molar Refractivity: 58.5467 cm^3
• Polarizability: 22.941078 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%