benzyl({[4-(2-phenoxyethoxy)phenyl]methyl})amine

• ChemBase ID: 28990
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: N(Cc1ccc(cc1)OCCOc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCOc1ccc(cc1)CNCc1ccccc1
• InChI: InChI=1S/C22H23NO2/c1-3-7-19(8-4-1)17-23-18-20-11-13-22(14-12-20)25-16-15-24-21-9-5-2-6-10-21/h1-14,23H,15-18H2
• InChIKey: ICOXFVIYZXWJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[4-(2-phenoxyethoxy)phenyl]methyl})amine
• IUPAC Traditional name: benzyl({[4-(2-phenoxyethoxy)phenyl]methyl})amine
• Synonyms: N-Benzyl[4-(2-phenoxyethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD10687648
• PubChem SID: 160992297
• PubChem CID: 28308151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.682036
• LogD (pH = 7.4): 3.1163754
• Log P: 4.742446
• Molar Refractivity: 100.934 cm^3
• Polarizability: 39.815365 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false