3-[(2-butoxyethoxy)methyl]aniline

• ChemBase ID: 265530
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1c(N)cccc1COCCOCCCC
• Canonical SMILES: CCCCOCCOCc1cccc(c1)N
• InChI: InChI=1S/C13H21NO2/c1-2-3-7-15-8-9-16-11-12-5-4-6-13(14)10-12/h4-6,10H,2-3,7-9,11,14H2,1H3
• InChIKey: ZUTNCDDNIVSOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-butoxyethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(2-butoxyethoxy)methyl]aniline
• Synonyms: 3-[(2-butoxyethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD11196303
• PubChem SID: 164321440
• PubChem CID: 15084971

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2967813
• Log P: 2.2970202
• Molar Refractivity: 67.2426 cm^3
• Polarizability: 25.739367 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.278448

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%