N-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethoxy)aniline

• ChemBase ID: 29629
• Molecular Formular: C21H26ClNO
• Molecular Mass: 343.89024
• Monoisotopic Mass: 343.17029214
• SMILES: c1(CNc2ccc(cc2)OCCC2CCCCC2)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNc1ccc(cc1)OCCC1CCCCC1
• InChI: InChI=1S/C21H26ClNO/c22-21-9-5-4-8-18(21)16-23-19-10-12-20(13-11-19)24-15-14-17-6-2-1-3-7-17/h4-5,8-13,17,23H,1-3,6-7,14-16H2
• InChIKey: VQEHVAVNYABXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethoxy)aniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethoxy)aniline
• Synonyms: N-(2-Chlorobenzyl)-4-(2-cyclohexylethoxy)aniline

Database IDs

• MDL Number: MFCD10688218
• PubChem SID: 160992936
• PubChem CID: 28309014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.002297
• LogD (pH = 7.4): 6.0964255
• Log P: 6.097769
• Molar Refractivity: 102.5554 cm^3
• Polarizability: 39.457287 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