N-[5-(aminomethyl)-2-methoxyphenyl]acetamide

• ChemBase ID: 266782
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(NC(=O)C)c(ccc(c1)CN)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)CN
• InChI: InChI=1S/C10H14N2O2/c1-7(13)12-9-5-8(6-11)3-4-10(9)14-2/h3-5H,6,11H2,1-2H3,(H,12,13)
• InChIKey: UUBWQNDWSPJTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(aminomethyl)-2-methoxyphenyl]acetamide
• IUPAC Traditional name: N-[5-(aminomethyl)-2-methoxyphenyl]acetamide
• Synonyms: N-[5-(aminomethyl)-2-methoxyphenyl]acetamide

Database IDs

• MDL Number: MFCD16040057
• PubChem SID: 164322692
• PubChem CID: 47002824

CALCULATED PROPERTIES

• Acid pKa: 12.557073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7544475
• LogD (pH = 7.4): -1.5297449
• Log P: 0.17905335
• Molar Refractivity: 55.8576 cm^3
• Polarizability: 21.089466 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.402

Product Information

• Purity: 95%