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

• ChemBase ID: 20087
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(C(CC)(C)C)cc1
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1Cl)N)(C)C
• InChI: InChI=1S/C17H20ClNO/c1-4-17(2,3)12-5-8-14(9-6-12)20-16-10-7-13(19)11-15(16)18/h5-11H,4,19H2,1-3H3
• InChIKey: ONIRYFFCEJAVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 3-chloro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
• Synonyms: 3-Chloro-4-[4-(tert-pentyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD08687420
• PubChem SID: 160983394
• PubChem CID: 13175000

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2325273
• LogD (pH = 7.4): 5.238204
• Log P: 5.2382765
• Molar Refractivity: 85.0709 cm^3
• Polarizability: 32.813725 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false