4-(2H-1,3-benzodioxol-5-yloxy)aniline

• ChemBase ID: 30535
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c12cc(Oc3ccc(N)cc3)ccc1OCO2
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11NO3/c14-9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)16-8-15-12/h1-7H,8,14H2
• InChIKey: QPOCERUJLCNHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yloxy)aniline
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yloxy)aniline
• Synonyms: 4-(Benzo[1,3]dioxol-5-yloxy)-phenylamine

Database IDs

• MDL Number: MFCD02663332
• PubChem SID: 160993842
• PubChem CID: 3958262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.250864
• LogD (pH = 7.4): 2.2676225
• Log P: 2.2678406
• Molar Refractivity: 62.7661 cm^3
• Polarizability: 24.258415 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false