N-[2-(3-methylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline

• ChemBase ID: 29503
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: N(c1cc(OCCOc2ccccc2)ccc1)CC(Oc1cc(ccc1)C)C
• Canonical SMILES: CC(Oc1cccc(c1)C)CNc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C24H27NO3/c1-19-8-6-13-24(16-19)28-20(2)18-25-21-9-7-12-23(17-21)27-15-14-26-22-10-4-3-5-11-22/h3-13,16-17,20,25H,14-15,18H2,1-2H3
• InChIKey: IVLQRXRCEOAFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(3-methylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
• Synonyms: N-[2-(3-Methylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688103
• PubChem SID: 160992810
• PubChem CID: 46736312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.499224
• LogD (pH = 7.4): 5.5063567
• Log P: 5.5064483
• Molar Refractivity: 113.2794 cm^3
• Polarizability: 43.68107 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false