N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine

• ChemBase ID: 312359
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(OCO1)ccc(c2)CNC1CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)CNC1CC1
• InChI: InChI=1S/C11H13NO2/c1-4-10-11(14-7-13-10)5-8(1)6-12-9-2-3-9/h1,4-5,9,12H,2-3,6-7H2
• InChIKey: HROUFMHZMXWOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopropanamine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)cyclopropylamine

Database IDs

• CAS Number: 643007-93-6
• MDL Number: MFCD07408138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4829146
• LogD (pH = 7.4): -0.13884564
• Log P: 1.6203927
• Molar Refractivity: 52.2841 cm^3
• Polarizability: 20.94926 Å^3
• Polar Surface Area: 30.49 Å^2