{[4-(2-phenoxyethoxy)phenyl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase ID: 28805
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: n1cc(CNCc2ccc(cc2)OCCOc2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)OCCOc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C21H22N2O2/c1-2-6-20(7-3-1)24-13-14-25-21-10-8-18(9-11-21)15-23-17-19-5-4-12-22-16-19/h1-12,16,23H,13-15,17H2
• InChIKey: BIYNHSJVANGJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2-phenoxyethoxy)phenyl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: {[4-(2-phenoxyethoxy)phenyl]methyl}(pyridin-3-ylmethyl)amine
• Synonyms: N-[4-(2-Phenoxyethoxy)benzyl](3-pyridinyl)-methanamine

Database IDs

• MDL Number: MFCD10687515
• PubChem SID: 160992112
• PubChem CID: 28307960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66111225
• LogD (pH = 7.4): 2.3058913
• Log P: 3.5247736
• Molar Refractivity: 98.7771 cm^3
• Polarizability: 38.885086 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false