2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]aniline

• ChemBase ID: 20549
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(c(ccc(c1)Oc1ccc(C(CC)(C)C)cc1)N)C
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(c(c1)C)N)(C)C
• InChI: InChI=1S/C18H23NO/c1-5-18(3,4)14-6-8-15(9-7-14)20-16-10-11-17(19)13(2)12-16/h6-12H,5,19H2,1-4H3
• InChIKey: UXMWVQBFUUXJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
• Synonyms: 2-Methyl-4-[4-(tert-pentyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08688308
• PubChem SID: 160983856
• PubChem CID: 26190341

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.126869
• LogD (pH = 7.4): 5.147385
• Log P: 5.1476536
• Molar Refractivity: 85.3073 cm^3
• Polarizability: 32.73771 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false