N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 119895
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-12-6-11(14)13-5-8-2-3-9-10(4-8)16-7-15-9;/h2-4,12H,5-7H2,1H3,(H,13,14);1H
• InChIKey: FNFUVFIYWPGSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• PubChem SID: 162108022
• PubChem CID: 22170003

CALCULATED PROPERTIES

• Acid pKa: 14.798011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9214082
• LogD (pH = 7.4): -1.3647168
• Log P: 0.049544875
• Molar Refractivity: 57.8764 cm^3
• Polarizability: 22.90973 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl