2-butoxy-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline

• ChemBase ID: 29565
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(ccc(cc1)OCCNc1c(OCCCC)cccc1)C(C)C
• Canonical SMILES: CCCCOc1ccccc1NCCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H29NO2/c1-4-5-15-24-21-9-7-6-8-20(21)22-14-16-23-19-12-10-18(11-13-19)17(2)3/h6-13,17,22H,4-5,14-16H2,1-3H3
• InChIKey: TXQFIRYJSXFYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: 2-butoxy-N-[2-(4-isopropylphenoxy)ethyl]aniline
• Synonyms: 2-Butoxy-N-[2-(4-isopropylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688160
• PubChem SID: 160992872
• PubChem CID: 28308911

CALCULATED PROPERTIES

• Acid pKa: 19.222042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.461152
• LogD (pH = 7.4): 5.500781
• Log P: 5.5013103
• Molar Refractivity: 101.3316 cm^3
• Polarizability: 38.941147 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false