1-(7-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 125498
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O1COc2c1cc(CC(N)C)cc2C
• Canonical SMILES: CC(Cc1cc(C)c2c(c1)OCO2)N
• InChI: InChI=1S/C11H15NO2/c1-7-3-9(4-8(2)12)5-10-11(7)14-6-13-10/h3,5,8H,4,6,12H2,1-2H3
• InChIKey: OLENSVFSNAULML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: 5-methyl-mda
• Synonyms: 5-Methyl-MDA

Database IDs

• CAS Number: 749191-14-8
• PubChem SID: 162219848
• PubChem CID: 10012829
• CHEMBL: 6330
• Chemspider ID: 8188403
• Wikipedia Title: 5-Methyl-MDA

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0782064
• LogD (pH = 7.4): -0.53625286
• Log P: 1.9409053
• Molar Refractivity: 54.5133 cm^3
• Polarizability: 21.526958 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: Schedule I (as it is an isomer of MDMA, it is covered under Federal Analogue Act in the United States)