4-(butan-2-yloxy)-N-[2-(2-chlorophenoxy)ethyl]aniline

• ChemBase ID: 28729
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: c1(c(OCCNc2ccc(OC(CC)C)cc2)cccc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1)NCCOc1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClNO2/c1-3-14(2)22-16-10-8-15(9-11-16)20-12-13-21-18-7-5-4-6-17(18)19/h4-11,14,20H,3,12-13H2,1-2H3
• InChIKey: DUYGAFZQXMWEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-N-[2-(2-chlorophenoxy)ethyl]aniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)ethyl]-4-(sec-butoxy)aniline
• Synonyms: N-[4-(sec-Butoxy)phenyl]-N-[2-(2-chlorophenoxy)-ethyl]amine

Database IDs

• MDL Number: MFCD10687448
• PubChem SID: 160992036
• PubChem CID: 46736107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.666285
• LogD (pH = 7.4): 4.82981
• Log P: 4.832352
• Molar Refractivity: 91.7634 cm^3
• Polarizability: 35.34525 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false