2-butoxy-N-{[2-(2-ethoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29575
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(Cc1c(OCCOCC)cccc1)c1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1NCc1ccccc1OCCOCC
• InChI: InChI=1S/C21H29NO3/c1-3-5-14-24-21-13-9-7-11-19(21)22-17-18-10-6-8-12-20(18)25-16-15-23-4-2/h6-13,22H,3-5,14-17H2,1-2H3
• InChIKey: UWZSUHXYVRGWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-{[2-(2-ethoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-butoxy-N-{[2-(2-ethoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-Butoxy-N-[2-(2-ethoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688170
• PubChem SID: 160992882
• PubChem CID: 28308920

CALCULATED PROPERTIES

• Acid pKa: 18.820087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.469625
• LogD (pH = 7.4): 4.488638
• Log P: 4.488886
• Molar Refractivity: 103.4565 cm^3
• Polarizability: 39.68753 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false