N-(2-phenoxyethyl)-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29541
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: c1(c(OCCCc2ccccc2)cccc1)NCCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCOc1ccccc1NCCOc1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-3-10-20(11-4-1)12-9-18-26-23-16-8-7-15-22(23)24-17-19-25-21-13-5-2-6-14-21/h1-8,10-11,13-16,24H,9,12,17-19H2
• InChIKey: PDKZPPDQKOBGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-(2-phenoxyethyl)-2-(3-phenylpropoxy)aniline
• Synonyms: N-(2-Phenoxyethyl)-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688136
• PubChem SID: 160992848
• PubChem CID: 28308882

CALCULATED PROPERTIES

• Acid pKa: 19.22195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3499517
• LogD (pH = 7.4): 5.389576
• Log P: 5.3901052
• Molar Refractivity: 107.2358 cm^3
• Polarizability: 41.18973 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