(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amine

• ChemBase ID: 306727
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c12c(nsn1)ccc(c2)CNC
• Canonical SMILES: CNCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C8H9N3S/c1-9-5-6-2-3-7-8(4-6)11-12-10-7/h2-4,9H,5H2,1H3
• InChIKey: BYLLNBJLPHZUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amine
• IUPAC Traditional name: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)methylamine

Database IDs

• MDL Number: MFCD09055220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.498515
• LogD (pH = 7.4): -0.40778345
• Log P: 1.6752237
• Molar Refractivity: 49.7884 cm^3
• Polarizability: 19.998304 Å^3
• Polar Surface Area: 37.81 Å^2