N-(2H5)ethyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 168655
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(ccc2c(c1)OCO2)NCC
• Canonical SMILES: CCNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c1-2-10-7-3-4-8-9(5-7)12-6-11-8/h3-5,10H,2,6H2,1H3
• InChIKey: FPKGTVXPIULTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₅)ethyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-(^2H₅)ethyl-2H-1,3-benzodioxol-5-amine
• Synonyms: N-Ethyl-1,3-benzodioxol-5-amine-d5; 3,4-Methylenedioxy-N-ethylaniline-d5; N-(1,3-Benzodioxol-5-yl)ethylamine-d5; N-Ethyl-3,4-(methylenedioxy)aniline-d5

Database IDs

• PubChem SID: 162262787
• PubChem CID: 57369337

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1784494
• LogD (pH = 7.4): 1.4218748
• Log P: 1.4260653
• Molar Refractivity: 46.7673 cm^3
• Polarizability: 17.616417 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - E925032

Intermediate in the preparation of labelled Oxolinic Acid.