N-methyl-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 243555
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c12cc(NC)ccc1OCO2
• Canonical SMILES: CNc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H9NO2/c1-9-6-2-3-7-8(4-6)11-5-10-7/h2-4,9H,5H2,1H3
• InChIKey: LVHVNEHCBSZOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: N-methyl-2H-1,3-benzodioxol-5-amine
• Synonyms: N-methyl-2H-1,3-benzodioxol-5-amine

Database IDs

• MDL Number: MFCD11154432
• PubChem SID: 164299465
• PubChem CID: 10606919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9075109
• LogD (pH = 7.4): 1.066794
• Log P: 1.0692574
• Molar Refractivity: 42.0187 cm^3
• Polarizability: 15.7785 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%