5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline

• ChemBase ID: 124066
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: n1c(nnn1Cc1cc2c(OCO2)cc1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)c1nnn(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N5O3/c1-22-13-5-3-11(7-12(13)17)16-18-20-21(19-16)8-10-2-4-14-15(6-10)24-9-23-14/h2-7H,8-9,17H2,1H3
• InChIKey: CKNRQAUNICHHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline
• IUPAC Traditional name: 5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline
• Synonyms: 5-(2-(benzo[d][1,3]dioxol-5-ylmethyl)-2H-tetrazol-5-yl)-2-methoxyaniline

Database IDs

• PubChem SID: 162218419
• PubChem CID: 49651958

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6225662
• LogD (pH = 7.4): 2.6243231
• Log P: 2.6243455
• Molar Refractivity: 110.1793 cm^3
• Polarizability: 33.15715 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true