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

• ChemBase ID: 802726
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(CCC1)(N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC1(CCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H13NO2/c12-11(4-1-5-11)8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,4-5,7,12H2
• InChIKey: AFPDQZPKAICGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)cyclobutan-1-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)cyclobutan-1-amine
• Synonyms: 1-(1,3-BENZODIOXOL-5-YL)CYCLOBUTANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4495372
• LogD (pH = 7.4): -0.68778074
• Log P: 1.5561496
• Molar Refractivity: 52.0001 cm^3
• Polarizability: 20.948341 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%