N-(2H-1,3-benzodioxol-5-ylmethylidene)aniline

• ChemBase ID: 111996
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: C1Oc2ccc(/C=N/c3ccccc3)cc2O1
• Canonical SMILES: c1ccc(cc1)/N=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H11NO2/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13/h1-9H,10H2
• InChIKey: OCPBTGFXVLONGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethylidene)aniline
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethylidene)aniline
• Synonyms: 3,4-METHYLENEDIOXYBENZYLIDENE ANILINE

Database IDs

• CAS Number: 27738-39-2
• PubChem SID: 162096926
• PubChem CID: 141373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4704192
• LogD (pH = 7.4): 3.4707363
• Log P: 3.47074
• Molar Refractivity: 67.1545 cm^3
• Polarizability: 24.923817 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222110

MP Biomedicals Rare Chemical collection