3-amino-2-[(4-ethoxyphenyl)methyl]propanamide

• ChemBase ID: 263532
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(C(=O)N)(Cc1ccc(cc1)OCC)CN
• Canonical SMILES: CCOc1ccc(cc1)CC(C(=O)N)CN
• InChI: InChI=1S/C12H18N2O2/c1-2-16-11-5-3-9(4-6-11)7-10(8-13)12(14)15/h3-6,10H,2,7-8,13H2,1H3,(H2,14,15)
• InChIKey: FWLAZESHVLTOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-ethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-amino-2-[(4-ethoxyphenyl)methyl]propanamide
• Synonyms: 3-amino-2-[(4-ethoxyphenyl)methyl]propanamide

Database IDs

• MDL Number: MFCD11200918
• PubChem SID: 164319442
• PubChem CID: 43148287

CALCULATED PROPERTIES

• Acid pKa: 16.093796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.295581
• LogD (pH = 7.4): -0.9664248
• Log P: 0.60309017
• Molar Refractivity: 63.0073 cm^3
• Polarizability: 24.78473 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%