2-[3-(1-aminoethyl)phenoxy]-N-ethylacetamide

• ChemBase ID: 259222
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(NCC)COc1cc(C(N)C)ccc1
• Canonical SMILES: CCNC(=O)COc1cccc(c1)C(N)C
• InChI: InChI=1S/C12H18N2O2/c1-3-14-12(15)8-16-11-6-4-5-10(7-11)9(2)13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
• InChIKey: MBTBZNHAURSRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-aminoethyl)phenoxy]-N-ethylacetamide
• IUPAC Traditional name: 2-[3-(1-aminoethyl)phenoxy]-N-ethylacetamide
• Synonyms: 2-[3-(1-aminoethyl)phenoxy]-N-ethylacetamide

Database IDs

• MDL Number: MFCD09736561
• PubChem SID: 164315132
• PubChem CID: 16789784

CALCULATED PROPERTIES

• Acid pKa: 15.315847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3915935
• LogD (pH = 7.4): -1.5751156
• Log P: 0.6094427
• Molar Refractivity: 62.9655 cm^3
• Polarizability: 24.781862 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%