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

• ChemBase ID: 306897
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c12c(non1)ccc(c2)CNC
• Canonical SMILES: CNCc1ccc2c(c1)non2
• InChI: InChI=1S/C8H9N3O/c1-9-5-6-2-3-7-8(4-6)11-12-10-7/h2-4,9H,5H2,1H3
• InChIKey: MJQBYUUVVNHZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-29-8
• MDL Number: MFCD08059787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2861457
• LogD (pH = 7.4): -1.1648065
• Log P: 0.8816173
• Molar Refractivity: 45.3828 cm^3
• Polarizability: 18.175447 Å^3
• Polar Surface Area: 50.95 Å^2