N-[2-(2-chlorophenoxy)propyl]-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29591
• Molecular Formular: C24H26ClNO2
• Molecular Mass: 395.92174
• Monoisotopic Mass: 395.16520676
• SMILES: c1(OC(CNc2cc(OCCCc3ccccc3)ccc2)C)c(Cl)cccc1
• Canonical SMILES: CC(Oc1ccccc1Cl)CNc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C24H26ClNO2/c1-19(28-24-15-6-5-14-23(24)25)18-26-21-12-7-13-22(17-21)27-16-8-11-20-9-3-2-4-10-20/h2-7,9-10,12-15,17,19,26H,8,11,16,18H2,1H3
• InChIKey: FZDUGAMKCRJAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenoxy)propyl]-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2-chlorophenoxy)propyl]-3-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(2-Chlorophenoxy)propyl]-3-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688186
• PubChem SID: 160992898
• PubChem CID: 46736327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4034424
• LogD (pH = 7.4): 6.4106326
• Log P: 6.410725
• Molar Refractivity: 116.4594 cm^3
• Polarizability: 44.87751 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false