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

• ChemBase ID: 19547
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(Oc2ccc(C(CC)(C)C)cc2)c(N)cccc1
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccccc1N)(C)C
• InChI: InChI=1S/C17H21NO/c1-4-17(2,3)13-9-11-14(12-10-13)19-16-8-6-5-7-15(16)18/h5-12H,4,18H2,1-3H3
• InChIKey: ZPAKZPXFBJPSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylbutan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 2-[4-(2-methylbutan-2-yl)phenoxy]aniline
• Synonyms: 2-[4-(tert-Pentyl)phenoxy]phenylamine

Database IDs

• MDL Number: MFCD08688453
• PubChem SID: 160982854
• PubChem CID: 90277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6323333
• LogD (pH = 7.4): 4.634208
• Log P: 4.634232
• Molar Refractivity: 80.2661 cm^3
• Polarizability: 30.97345 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false