N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline

• ChemBase ID: 29636
• Molecular Formular: C23H30ClNO2
• Molecular Mass: 387.9428
• Monoisotopic Mass: 387.19650689
• SMILES: c1(OC(CNc2ccc(cc2)OCCC2CCCCC2)C)c(Cl)cccc1
• Canonical SMILES: CC(Oc1ccccc1Cl)CNc1ccc(cc1)OCCC1CCCCC1
• InChI: InChI=1S/C23H30ClNO2/c1-18(27-23-10-6-5-9-22(23)24)17-25-20-11-13-21(14-12-20)26-16-15-19-7-3-2-4-8-19/h5-6,9-14,18-19,25H,2-4,7-8,15-17H2,1H3
• InChIKey: IYRXYTIMCWHTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
• Synonyms: N-[2-(2-Chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline

Database IDs

• MDL Number: MFCD10688225
• PubChem SID: 160992943
• PubChem CID: 46736339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2572527
• LogD (pH = 7.4): 6.4311805
• Log P: 6.4339204
• Molar Refractivity: 112.9138 cm^3
• Polarizability: 43.828854 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