2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine

• ChemBase ID: 120579
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: n1(nc2c(n1)cc(c(c2)N)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1nc2c(n1)cc(c(c2)N)C
• InChI: InChI=1S/C17H20N4/c1-3-4-5-13-6-8-14(9-7-13)21-19-16-10-12(2)15(18)11-17(16)20-21/h6-11H,3-5,18H2,1-2H3
• InChIKey: LGTIAFIQYOICEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-amine
• IUPAC Traditional name: 2-(4-butylphenyl)-6-methyl-1,2,3-benzotriazol-5-amine
• Synonyms: 2-(4-butylphenyl)-6-methyl-2H-benzo[d][1,2,3]triazol-5-amine

Database IDs

• PubChem SID: 162214932
• PubChem CID: 1559182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3431525
• LogD (pH = 7.4): 4.343496
• Log P: 4.3435
• Molar Refractivity: 97.9596 cm^3
• Polarizability: 34.29166 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true