2-methoxy-5-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 121045
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1(nnnc1)c1cc(c(cc1C)N)OC
• Canonical SMILES: COc1cc(c(cc1N)C)n1cnnn1
• InChI: InChI=1S/C9H11N5O/c1-6-3-7(10)9(15-2)4-8(6)14-5-11-12-13-14/h3-5H,10H2,1-2H3
• InChIKey: DCBXRVDIYPUWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 2-methoxy-5-methyl-4-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 2-methoxy-5-methyl-4-(1H-tetrazol-1-yl)aniline

Database IDs

• PubChem SID: 162215398
• PubChem CID: 53214358

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4932011
• LogD (pH = 7.4): 0.5369073
• Log P: 0.5374943
• Molar Refractivity: 59.1977 cm^3
• Polarizability: 21.091337 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true