2-(2H-1,3-benzodioxol-5-yl)-2-(2H3)methoxyethan-1-amine hydrochloride

• ChemBase ID: 172742
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: c1(ccc2c(c1)OCO2)C(CN)OC.Cl
• Canonical SMILES: COC(c1ccc2c(c1)OCO2)CN.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-12-10(5-11)7-2-3-8-9(4-7)14-6-13-8;/h2-4,10H,5-6,11H2,1H3;1H
• InChIKey: ZHNORTNVWOAKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(^2H₃)methoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(^2H₃)methoxyethanamine hydrochloride
• Synonyms: β-(Methoxy-d3)-1,3-benzodioxole-5-ethanamine Hydrochloride; β-Methoxy-d3 Homopiperonylamine Hydrochloride

Database IDs

• PubChem SID: 164228652
• PubChem CID: 71750003

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1755514
• LogD (pH = 7.4): -0.8782656
• Log P: 0.7350393
• Molar Refractivity: 51.012 cm^3
• Polarizability: 20.536913 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226147

Labelled Ring-substituted β-methoxyphenethylamines: a new class of psychotomimetic agents active in man. These substances are more potent than the corresponding phenethylamines (lacking a β-methoxy group) but less potent than the correspondingly substi

REFERENCES

• Lemaire, D., et al.: J. Pharmacy Pharmacol., 37, 575 (1985)