3-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline

• ChemBase ID: 29453
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1c(NCCOc2c(Cl)cccc2)cccc1OCCCC
• Canonical SMILES: CCCCOc1cccc(c1)NCCOc1ccccc1Cl
• InChI: InChI=1S/C18H22ClNO2/c1-2-3-12-21-16-8-6-7-15(14-16)20-11-13-22-18-10-5-4-9-17(18)19/h4-10,14,20H,2-3,11-13H2,1H3
• InChIKey: UOWZETRNPRSWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
• IUPAC Traditional name: 3-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
• Synonyms: 3-Butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688053
• PubChem SID: 160992760
• PubChem CID: 28308777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.853394
• LogD (pH = 7.4): 4.8602576
• Log P: 4.860346
• Molar Refractivity: 91.9456 cm^3
• Polarizability: 35.346584 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false