2-[4-(aminomethyl)-2-methoxyphenoxy]-N,N-dimethylacetamide hydrochloride

• ChemBase ID: 258156
• Molecular Formular: C12H19ClN2O3
• Molecular Mass: 274.74386
• Monoisotopic Mass: 274.10842016
• SMILES: C(=O)(N(C)C)COc1c(cc(cc1)CN)OC.Cl
• Canonical SMILES: COc1cc(CN)ccc1OCC(=O)N(C)C.Cl
• InChI: InChI=1S/C12H18N2O3.ClH/c1-14(2)12(15)8-17-10-5-4-9(7-13)6-11(10)16-3;/h4-6H,7-8,13H2,1-3H3;1H
• InChIKey: OOWDLHYLVBUZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505627
• PubChem SID: 164314066
• PubChem CID: 42937280

CALCULATED PROPERTIES

• Acid pKa: 16.64456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0778673
• LogD (pH = 7.4): -2.0798526
• Log P: -0.09793545
• Molar Refractivity: 65.158 cm^3
• Polarizability: 25.468985 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.057

Product Information

• Purity: 95%