2-amino-N-[(4-methoxyphenyl)methyl]acetamide hydrochloride

• ChemBase ID: 264175
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(NCc1ccc(cc1)OC)CN.Cl
• Canonical SMILES: NCC(=O)NCc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-14-9-4-2-8(3-5-9)7-12-10(13)6-11;/h2-5H,6-7,11H2,1H3,(H,12,13);1H
• InChIKey: GKROFQZPOOQJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-methoxyphenyl)methyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[(4-methoxyphenyl)methyl]acetamide hydrochloride
• Synonyms: 2-amino-N-[(4-methoxyphenyl)methyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD13196271
• PubChem SID: 164320085
• PubChem CID: 45792508

CALCULATED PROPERTIES

• Acid pKa: 15.233874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6567347
• LogD (pH = 7.4): -0.9735275
• Log P: -0.16394025
• Molar Refractivity: 53.7981 cm^3
• Polarizability: 21.101246 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%