[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl](methyl)amine

• ChemBase ID: 127224
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC(Cc1ccc2c(c1)OCCO2)NC
• Canonical SMILES: CNC(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C12H17NO2/c1-9(13-2)7-10-3-4-11-12(8-10)15-6-5-14-11/h3-4,8-9,13H,5-7H2,1-2H3
• InChIKey: UJKWLAZYSLJTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl](methyl)amine
• IUPAC Traditional name: EDMA
• Synonyms: EDMA

Database IDs

• PubChem SID: 162221546
• PubChem CID: 24257269
• Chemspider ID: 23553090
• Wikipedia Title: EDMA

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.475487
• LogD (pH = 7.4): -0.88096863
• Log P: 1.7499634
• Molar Refractivity: 59.4372 cm^3
• Polarizability: 23.448246 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled (but may be covered under the Federal Analogue Act in the United States and under similar bills in other countries)