3-butoxy-N-{[4-(2-ethoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29458
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N(c1cc(OCCCC)ccc1)Cc1ccc(cc1)OCCOCC
• Canonical SMILES: CCCCOc1cccc(c1)NCc1ccc(cc1)OCCOCC
• InChI: InChI=1S/C21H29NO3/c1-3-5-13-24-21-8-6-7-19(16-21)22-17-18-9-11-20(12-10-18)25-15-14-23-4-2/h6-12,16,22H,3-5,13-15,17H2,1-2H3
• InChIKey: GPQDGHSJYRHLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N-{[4-(2-ethoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-butoxy-N-{[4-(2-ethoxyethoxy)phenyl]methyl}aniline
• Synonyms: 3-Butoxy-N-[4-(2-ethoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688058
• PubChem SID: 160992765
• PubChem CID: 28308784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.484849
• LogD (pH = 7.4): 4.488835
• Log P: 4.488886
• Molar Refractivity: 103.4565 cm^3
• Polarizability: 39.686302 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