2-[4-(1-aminoethyl)phenoxy]acetamide

• ChemBase ID: 279449
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(COc1ccc(cc1)C(N)C)N
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(N)C
• InChI: InChI=1S/C10H14N2O2/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5,7H,6,11H2,1H3,(H2,12,13)
• InChIKey: XWPBWRIDGFUYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-aminoethyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[4-(1-aminoethyl)phenoxy]acetamide
• Synonyms: 2-[4-(1-aminoethyl)phenoxy]acetamide

Database IDs

• MDL Number: MFCD09742954
• PubChem SID: 164335359
• PubChem CID: 16796134

CALCULATED PROPERTIES

• Acid pKa: 15.707405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9768085
• LogD (pH = 7.4): -2.216068
• Log P: 0.028958706
• Molar Refractivity: 53.3202 cm^3
• Polarizability: 21.100283 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.183

Product Information

• Purity: 95%