4-(2-phenoxyethoxy)-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 29372
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c1(c(CNc2ccc(cc2)OCCOc2ccccc2)cccc1)OC(C)C
• Canonical SMILES: CC(Oc1ccccc1CNc1ccc(cc1)OCCOc1ccccc1)C
• InChI: InChI=1S/C24H27NO3/c1-19(2)28-24-11-7-6-8-20(24)18-25-21-12-14-23(15-13-21)27-17-16-26-22-9-4-3-5-10-22/h3-15,19,25H,16-18H2,1-2H3
• InChIKey: PNWGGVZCANFWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethoxy)-N-{[2-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(2-isopropoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
• Synonyms: N-(2-Isopropoxybenzyl)-4-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687977
• PubChem SID: 160992679
• PubChem CID: 28308686

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1865735
• LogD (pH = 7.4): 5.2713904
• Log P: 5.2725873
• Molar Refractivity: 113.5104 cm^3
• Polarizability: 43.754025 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