3-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline

• ChemBase ID: 29451
• Molecular Formular: C19H24ClNO2
• Molecular Mass: 333.85236
• Monoisotopic Mass: 333.14955669
• SMILES: c1(c(ccc(c1)Cl)OCCNc1cc(OCCCC)ccc1)C
• Canonical SMILES: CCCCOc1cccc(c1)NCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H24ClNO2/c1-3-4-11-22-18-7-5-6-17(14-18)21-10-12-23-19-9-8-16(20)13-15(19)2/h5-9,13-14,21H,3-4,10-12H2,1-2H3
• InChIKey: FJOHVAZTKPEUFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 3-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
• Synonyms: N-(3-Butoxyphenyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]amine

Database IDs

• MDL Number: MFCD10688051
• PubChem SID: 160992758
• PubChem CID: 28308774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.366815
• LogD (pH = 7.4): 5.373679
• Log P: 5.3737674
• Molar Refractivity: 96.9868 cm^3
• Polarizability: 37.08552 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false