2-[4-(aminomethyl)-2-methoxyphenoxy]acetamide hydrochloride

• ChemBase ID: 257833
• Molecular Formular: C10H15ClN2O3
• Molecular Mass: 246.6907
• Monoisotopic Mass: 246.07712003
• SMILES: c1(c(OCC(=O)N)ccc(c1)CN)OC.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCC(=O)N.Cl
• InChI: InChI=1S/C10H14N2O3.ClH/c1-14-9-4-7(5-11)2-3-8(9)15-6-10(12)13;/h2-4H,5-6,11H2,1H3,(H2,12,13);1H
• InChIKey: XSACHNSHKKVTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)-2-methoxyphenoxy]acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)-2-methoxyphenoxy]acetamide hydrochloride
• Synonyms: 2-[4-(aminomethyl)-2-methoxyphenoxy]acetamide hydrochloride

Database IDs

• MDL Number: MFCD11505557
• PubChem SID: 164313743
• PubChem CID: 42937279

CALCULATED PROPERTIES

• Acid pKa: 15.380529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5252197
• LogD (pH = 7.4): -2.5272076
• Log P: -0.5452876
• Molar Refractivity: 55.3646 cm^3
• Polarizability: 21.796581 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.753

Product Information

• Purity: 95%