4-phenoxy-N-[(2-propoxyphenyl)methyl]aniline

• ChemBase ID: 28868
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: c1(CNc2ccc(Oc3ccccc3)cc2)c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-2-16-24-22-11-7-6-8-18(22)17-23-19-12-14-21(15-13-19)25-20-9-4-3-5-10-20/h3-15,23H,2,16-17H2,1H3
• InChIKey: NHUGUWLUKQLNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-N-[(2-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 4-phenoxy-N-[(2-propoxyphenyl)methyl]aniline
• Synonyms: 4-Phenoxy-N-(2-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687558
• PubChem SID: 160992175
• PubChem CID: 28308033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3668723
• LogD (pH = 7.4): 5.392112
• Log P: 5.392443
• Molar Refractivity: 102.841 cm^3
• Polarizability: 39.473873 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false