(2H-1,3-benzodioxol-5-ylmethyl)(2-methoxyethyl)amine hydrochloride

• ChemBase ID: 24224
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c12c(ccc(c1)CNCCOC)OCO2.Cl
• Canonical SMILES: COCCNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-13-5-4-12-7-9-2-3-10-11(6-9)15-8-14-10;/h2-3,6,12H,4-5,7-8H2,1H3;1H
• InChIKey: NXNAMROEVFWIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(2-methoxyethyl)amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(2-methoxyethyl)amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(2-methoxy-ethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD07110829
• PubChem SID: 160987531
• PubChem CID: 17294493

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.877186
• LogD (pH = 7.4): -0.33575258
• Log P: 1.1078526
• Molar Refractivity: 56.1164 cm^3
• Polarizability: 22.376642 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false