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

• ChemBase ID: 221826
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: c1(C(CNC(=O)C(C)C)N(C)C)cc2c(OCO2)cc1.Cl
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)CNC(=O)C(C)C)C.Cl
• InChI: InChI=1S/C15H22N2O3.ClH/c1-10(2)15(18)16-8-12(17(3)4)11-5-6-13-14(7-11)20-9-19-13;/h5-7,10,12H,8-9H2,1-4H3,(H,16,18);1H
• InChIKey: YOLBBQZXRSWKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277736
• PubChem CID: 45598622

CALCULATED PROPERTIES

• Acid pKa: 15.417813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42964643
• LogD (pH = 7.4): 1.3047659
• Log P: 1.863028
• Molar Refractivity: 76.6328 cm^3
• Polarizability: 30.257256 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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