butyl({[3-(2-ethoxyethoxy)phenyl]methyl})amine

• ChemBase ID: 29049
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: c1c(OCCOCC)cccc1CNCCCC
• Canonical SMILES: CCCCNCc1cccc(c1)OCCOCC
• InChI: InChI=1S/C15H25NO2/c1-3-5-9-16-13-14-7-6-8-15(12-14)18-11-10-17-4-2/h6-8,12,16H,3-5,9-11,13H2,1-2H3
• InChIKey: JIFPIUZWNPXQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl({[3-(2-ethoxyethoxy)phenyl]methyl})amine
• IUPAC Traditional name: butyl({[3-(2-ethoxyethoxy)phenyl]methyl})amine
• Synonyms: N-[3-(2-Ethoxyethoxy)benzyl]-1-butanamine

Database IDs

• MDL Number: MFCD10687690
• PubChem SID: 160992356
• PubChem CID: 28308237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19517225
• LogD (pH = 7.4): 0.69353795
• Log P: 3.007655
• Molar Refractivity: 75.4349 cm^3
• Polarizability: 29.805206 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false