N-[3-(aminomethyl)phenyl]-2-methoxyacetamide

• ChemBase ID: 255499
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(Nc1cc(CN)ccc1)COC
• Canonical SMILES: COCC(=O)Nc1cccc(c1)CN
• InChI: InChI=1S/C10H14N2O2/c1-14-7-10(13)12-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: GELYYDIAMIVAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-methoxyacetamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-methoxyacetamide

Database IDs

• MDL Number: MFCD09044608
• PubChem SID: 164311409
• PubChem CID: 16772291

CALCULATED PROPERTIES

• Acid pKa: 12.934917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.770077
• LogD (pH = 7.4): -1.542463
• Log P: 0.16260308
• Molar Refractivity: 55.8478 cm^3
• Polarizability: 21.104445 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.232

Product Information

• Purity: 95%