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

• ChemBase ID: 233209
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: O1c2c(OCC1CNCC)cccc2.Cl
• Canonical SMILES: CCNCC1COc2c(O1)cccc2.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-12-7-9-8-13-10-5-3-4-6-11(10)14-9;/h3-6,9,12H,2,7-8H2,1H3;1H
• InChIKey: FAKQJHCMUUBXRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21398-66-3
• MDL Number: MFCD03900323
• PubChem SID: 164289119
• PubChem CID: 20847928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5970128
• LogD (pH = 7.4): -0.34566295
• Log P: 1.5385499
• Molar Refractivity: 54.1586 cm^3
• Polarizability: 21.685366 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%
• Salt Data: HCl