1-(2H-1,3-benzodioxol-4-yl)propan-2-amine

• ChemBase ID: 125213
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(N)Cc1c2OCOc2ccc1
• Canonical SMILES: CC(Cc1cccc2c1OCO2)N
• InChI: InChI=1S/C10H13NO2/c1-7(11)5-8-3-2-4-9-10(8)13-6-12-9/h2-4,7H,5-6,11H2,1H3
• InChIKey: XOOVOZRNDZPGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-yl)propan-2-amine
• IUPAC Traditional name: 2,3-methylenedioxyamphetamine
• Synonyms: 2,3-Methylenedioxyamphetamine

Database IDs

• CAS Number: 23693-17-6
• PubChem SID: 162219563
• PubChem CID: 152655
• Chemspider ID: 134547
• Wikipedia Title: 2,3-Methylenedioxyamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5876921
• LogD (pH = 7.4): -0.968153
• Log P: 1.4274839
• Molar Refractivity: 49.4721 cm^3
• Polarizability: 19.762947 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• 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)