2-butoxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline

• ChemBase ID: 29567
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1(c(ccc(c1)C)C)OCCNc1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1NCCOc1cc(C)ccc1C
• InChI: InChI=1S/C20H27NO2/c1-4-5-13-22-19-9-7-6-8-18(19)21-12-14-23-20-15-16(2)10-11-17(20)3/h6-11,15,21H,4-5,12-14H2,1-3H3
• InChIKey: AEIUGEYYGKFNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
• IUPAC Traditional name: 2-butoxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline
• Synonyms: 2-Butoxy-N-[2-(2,5-dimethylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688162
• PubChem SID: 160992874
• PubChem CID: 28308912

CALCULATED PROPERTIES

• Acid pKa: 19.222023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.242986
• LogD (pH = 7.4): 5.2826147
• Log P: 5.283144
• Molar Refractivity: 97.2232 cm^3
• Polarizability: 37.019043 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false