3-[(2H-1,3-benzodioxol-5-yloxy)methyl]aniline

• ChemBase ID: 259633
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c12cc(OCc3cc(N)ccc3)ccc1OCO2
• Canonical SMILES: Nc1cccc(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13NO3/c15-11-3-1-2-10(6-11)8-16-12-4-5-13-14(7-12)18-9-17-13/h1-7H,8-9,15H2
• InChIKey: PCCAGMYSYCHRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11131653
• PubChem SID: 164315543
• PubChem CID: 28398230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3240898
• LogD (pH = 7.4): 2.3342245
• Log P: 2.334355
• Molar Refractivity: 67.6011 cm^3
• Polarizability: 26.03833 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.24

Product Information

• Purity: 95%