2-(3-aminophenoxy)benzamide

• ChemBase ID: 285886
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)N)c(Oc2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)Oc1ccccc1C(=O)N
• InChI: InChI=1S/C13H12N2O2/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,14H2,(H2,15,16)
• InChIKey: XLSPVAFOIRLXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenoxy)benzamide
• IUPAC Traditional name: 2-(3-aminophenoxy)benzamide
• Synonyms: 2-(3-aminophenoxy)benzamide

Database IDs

• MDL Number: MFCD12857022
• PubChem SID: 180671417
• PubChem CID: 54908638

CALCULATED PROPERTIES

• Acid pKa: 13.505176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4893923
• LogD (pH = 7.4): 1.4951735
• Log P: 1.4952474
• Molar Refractivity: 66.0776 cm^3
• Polarizability: 24.627249 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%