butyl[2-(4-ethylphenoxy)ethyl]amine

• ChemBase ID: 29044
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(ccc(cc1)CC)OCCNCCCC
• Canonical SMILES: CCCCNCCOc1ccc(cc1)CC
• InChI: InChI=1S/C14H23NO/c1-3-5-10-15-11-12-16-14-8-6-13(4-2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: OSFPAYTZJBHUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[2-(4-ethylphenoxy)ethyl]amine
• IUPAC Traditional name: butyl[2-(4-ethylphenoxy)ethyl]amine
• Synonyms: N-[2-(4-Ethylphenoxy)ethyl]-1-butanamine

Database IDs

• MDL Number: MFCD02633045
• PubChem SID: 160992351
• PubChem CID: 2262449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53101134
• LogD (pH = 7.4): 1.4267982
• Log P: 3.7330601
• Molar Refractivity: 68.7614 cm^3
• Polarizability: 27.221634 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false