2-methoxy-5-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]aniline

• ChemBase ID: 124709
• Molecular Formular: C11H15N5O
• Molecular Mass: 233.2697
• Monoisotopic Mass: 233.12766013
• SMILES: n1n(nnc1c1cc(c(cc1)OC)N)C(C)C
• Canonical SMILES: COc1ccc(cc1N)c1nnn(n1)C(C)C
• InChI: InChI=1S/C11H15N5O/c1-7(2)16-14-11(13-15-16)8-4-5-10(17-3)9(12)6-8/h4-7H,12H2,1-3H3
• InChIKey: FXYCKOUGZBRDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]aniline
• IUPAC Traditional name: 5-(2-isopropyl-1,2,3,4-tetrazol-5-yl)-2-methoxyaniline
• Synonyms: 5-(2-isopropyl-2H-tetrazol-5-yl)-2-methoxyaniline

Database IDs

• PubChem SID: 162219062
• PubChem CID: 50849233

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9693406
• LogD (pH = 7.4): 1.971655
• Log P: 1.9716846
• Molar Refractivity: 88.9672 cm^3
• Polarizability: 24.7648 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true