N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]acetamide hydrochloride

• ChemBase ID: 221329
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: c1(C(CNC(=O)C)N(C)C)cc2c(OCO2)cc1.Cl
• Canonical SMILES: CC(=O)NCC(c1ccc2c(c1)OCO2)N(C)C.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c1-9(16)14-7-11(15(2)3)10-4-5-12-13(6-10)18-8-17-12;/h4-6,11H,7-8H2,1-3H3,(H,14,16);1H
• InChIKey: NAPBJCNKTHHWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]acetamide hydrochloride
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]acetamide hydrochloride

Database IDs

• PubChem SID: 164277239
• PubChem CID: 52985936

CALCULATED PROPERTIES

• Acid pKa: 15.375251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6731818
• LogD (pH = 7.4): 0.06123361
• Log P: 0.61950594
• Molar Refractivity: 67.4314 cm^3
• Polarizability: 26.580801 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds