3-{[(2-ethylhexyl)oxy]methyl}aniline

• ChemBase ID: 264525
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1c(N)cccc1COCC(CC)CCCC
• Canonical SMILES: CCCCC(COCc1cccc(c1)N)CC
• InChI: InChI=1S/C15H25NO/c1-3-5-7-13(4-2)11-17-12-14-8-6-9-15(16)10-14/h6,8-10,13H,3-5,7,11-12,16H2,1-2H3
• InChIKey: NNDQLCOUJBVGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-ethylhexyl)oxy]methyl}aniline
• IUPAC Traditional name: 3-{[(2-ethylhexyl)oxy]methyl}aniline
• Synonyms: 3-{[(2-ethylhexyl)oxy]methyl}aniline

Database IDs

• MDL Number: MFCD11196360
• PubChem SID: 164320435
• PubChem CID: 43127151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.018991
• LogD (pH = 7.4): 4.042368
• Log P: 4.0426745
• Molar Refractivity: 74.4737 cm^3
• Polarizability: 28.759796 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%