1-(4-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 125280
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O1COc2c1ccc(c2C)CC(C)N
• Canonical SMILES: CC(Cc1ccc2c(c1C)OCO2)N
• InChI: InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3
• InChIKey: WVACHJAKQMSYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: 2-methyl-mda
• Synonyms: 2-Methyl-MDA

Database IDs

• CAS Number: 691876-73-0
• PubChem SID: 162219630
• PubChem CID: 10104064
• CHEMBL: 6391
• Chemspider ID: 8279591
• Wikipedia Title: 2-Methyl-MDA

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0785618
• LogD (pH = 7.4): -0.5443902
• Log P: 1.9409053
• Molar Refractivity: 54.5133 cm^3
• Polarizability: 21.526905 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)