2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide

• ChemBase ID: 160195
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1c(ccc(c1)CC(=O)N)OCC(CN)O
• Canonical SMILES: NCC(COc1ccc(cc1)CC(=O)N)O
• InChI: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
• InChIKey: UWMXVJVTKRSOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
• IUPAC Traditional name: 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
• Synonyms: 2[4-(3-Amino-2-hydroxy-propoxy)-phenyl]-acetamide; 4-(3-Amino-2-hydroxypropoxy)phenylacetamide

Database IDs

• CAS Number: 81346-71-6
• PubChem SID: 162254330
• PubChem CID: 14211540

CALCULATED PROPERTIES

• Acid pKa: 14.086306
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7483993
• LogD (pH = 7.4): -2.6738086
• Log P: -0.7809385
• Molar Refractivity: 59.5633 cm^3
• Polarizability: 23.576918 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethyl Sulfoxide; Methanol; Tetrahydrofuran
• Apperance: White Solid
• Melting Point: 169-173°C

Safety Information

• Storage Condition: Refrigerator