N-[4-(2,4-dichlorophenoxy)butyl]-4-(3-phenylpropoxy)aniline

• ChemBase ID: 29512
• Molecular Formular: C25H27Cl2NO2
• Molecular Mass: 444.39338
• Monoisotopic Mass: 443.14188447
• SMILES: c1(cc(ccc1OCCCCNc1ccc(cc1)OCCCc1ccccc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCCNc1ccc(cc1)OCCCc1ccccc1
• InChI: InChI=1S/C25H27Cl2NO2/c26-21-10-15-25(24(27)19-21)30-17-5-4-16-28-22-11-13-23(14-12-22)29-18-6-9-20-7-2-1-3-8-20/h1-3,7-8,10-15,19,28H,4-6,9,16-18H2
• InChIKey: IRMOCGVPGNWLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,4-dichlorophenoxy)butyl]-4-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[4-(2,4-dichlorophenoxy)butyl]-4-(3-phenylpropoxy)aniline
• Synonyms: N-[4-(2,4-Dichlorophenoxy)butyl]-4-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688110
• PubChem SID: 160992819
• PubChem CID: 28308852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.475966
• LogD (pH = 7.4): 7.153913
• Log P: 7.175517
• Molar Refractivity: 126.3554 cm^3
• Polarizability: 48.56745 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false