4-(4-tert-butylphenoxy)aniline hydrochloride

• ChemBase ID: 20156
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: C(c1ccc(Oc2ccc(N)cc2)cc1)(C)(C)C.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-16(2,3)12-4-8-14(9-5-12)18-15-10-6-13(17)7-11-15;/h4-11H,17H2,1-3H3;1H
• InChIKey: IBZHNNRTPMXCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(4-tert-butylphenoxy)aniline hydrochloride
• Synonyms: 4-[4-(tert-Butyl)phenoxy]aniline hydrochloride

Database IDs

• CAS Number: 10254-86-1
• MDL Number: MFCD09800628
• PubChem SID: 160983463
• PubChem CID: 82497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1624656
• LogD (pH = 7.4): 4.18931
• Log P: 4.1896634
• Molar Refractivity: 75.6651 cm^3
• Polarizability: 29.124842 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false