(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)(ethyl)amine hydrochloride

• ChemBase ID: 269389
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c12c(CNCC)cccc1OCCO2.Cl
• Canonical SMILES: CCNCc1cccc2c1OCCO2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-12-8-9-4-3-5-10-11(9)14-7-6-13-10;/h3-5,12H,2,6-8H2,1H3;1H
• InChIKey: XLGAMLFOHNRJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-5-ylmethyl)(ethyl)amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-5-ylmethyl)(ethyl)amine hydrochloride
• Synonyms: (2,3-dihydro-1,4-benzodioxin-5-ylmethyl)(ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD16990635
• PubChem SID: 164325299
• PubChem CID: 50988237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.647032
• LogD (pH = 7.4): -0.19232431
• Log P: 1.4015352
• Molar Refractivity: 55.012 cm^3
• Polarizability: 21.680977 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%