1-(2H-1,3-benzodioxol-5-yl)butan-2-amine

• ChemBase ID: 125121
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCC(Cc1cc2c(cc1)OCO2)N
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C11H15NO2/c1-2-9(12)5-8-3-4-10-11(6-8)14-7-13-10/h3-4,6,9H,2,5,7,12H2,1H3
• InChIKey: VHMRXGAIDDCGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)butan-2-amine
• IUPAC Traditional name: benzodioxolylbutanamine
• Synonyms: 1,3-Benzodioxolylbutanamine

Database IDs

• CAS Number: 42542-07-4
• PubChem SID: 162219471
• PubChem CID: 129870
• Chemspider ID: 114963
• Wikipedia Title: 1,3-Benzodioxolylbutanamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0698223
• LogD (pH = 7.4): -0.5437224
• Log P: 1.9500064
• Molar Refractivity: 53.9961 cm^3
• Polarizability: 21.603128 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161 °C (318.2-321.8°F)

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Controlled Drug Analogue