3-(2-phenoxyethoxy)-N-(3-phenylpropyl)aniline

• ChemBase ID: 29498
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: c1c(NCCCc2ccccc2)cccc1OCCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCNc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-3-9-20(10-4-1)11-8-16-24-21-12-7-15-23(19-21)26-18-17-25-22-13-5-2-6-14-22/h1-7,9-10,12-15,19,24H,8,11,16-18H2
• InChIKey: CTVIVWKSZGEADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethoxy)-N-(3-phenylpropyl)aniline
• IUPAC Traditional name: 3-(2-phenoxyethoxy)-N-(3-phenylpropyl)aniline
• Synonyms: 3-(2-Phenoxyethoxy)-N-(3-phenylpropyl)aniline

Database IDs

• MDL Number: MFCD10688098
• PubChem SID: 160992805
• PubChem CID: 28308833

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.333015
• LogD (pH = 7.4): 5.3893375
• Log P: 5.3901052
• Molar Refractivity: 107.2358 cm^3
• Polarizability: 41.188725 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