N-[(2,4-dichlorophenyl)methyl]-4-(2-phenylethoxy)aniline

• ChemBase ID: 29398
• Molecular Formular: C21H19Cl2NO
• Molecular Mass: 372.28766
• Monoisotopic Mass: 371.08436959
• SMILES: c1(c(CNc2ccc(cc2)OCCc2ccccc2)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C21H19Cl2NO/c22-18-7-6-17(21(23)14-18)15-24-19-8-10-20(11-9-19)25-13-12-16-4-2-1-3-5-16/h1-11,14,24H,12-13,15H2
• InChIKey: WPTWRXIQSVLKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-4-(2-phenylethoxy)aniline
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-4-(2-phenylethoxy)aniline
• Synonyms: N-(2,4-Dichlorobenzyl)-4-(phenethyloxy)aniline

Database IDs

• MDL Number: MFCD10688002
• PubChem SID: 160992705
• PubChem CID: 28308714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1388683
• LogD (pH = 7.4): 6.232711
• Log P: 6.2340493
• Molar Refractivity: 106.3048 cm^3
• Polarizability: 40.507748 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false