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

• ChemBase ID: 20159
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(ccc(Oc2ccc(N)cc2)cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(cc1)N)C
• InChI: InChI=1S/C16H19NO/c1-3-12(2)13-4-8-15(9-5-13)18-16-10-6-14(17)7-11-16/h4-12H,3,17H2,1-2H3
• InChIKey: FVOCJIITSMGLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 4-[4-(sec-butyl)phenoxy]aniline
• Synonyms: 4-[4-(sec-Butyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD02663375
• PubChem SID: 160983466
• PubChem CID: 21219732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.306826
• LogD (pH = 7.4): 4.3338294
• Log P: 4.3341846
• Molar Refractivity: 75.791 cm^3
• Polarizability: 29.12552 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