2-[3-(aminomethyl)phenoxy]acetamide

• ChemBase ID: 262075
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(COc1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C9H12N2O2/c10-5-7-2-1-3-8(4-7)13-6-9(11)12/h1-4H,5-6,10H2,(H2,11,12)
• InChIKey: UQTQQXUINDFQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045052
• PubChem SID: 164317985
• PubChem CID: 16772726

CALCULATED PROPERTIES

• Acid pKa: 15.623892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3676865
• LogD (pH = 7.4): -2.3706193
• Log P: -0.3876163
• Molar Refractivity: 48.9014 cm^3
• Polarizability: 19.261543 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -0.492

Product Information

• Purity: 95%