4-(butan-2-yloxy)-N-{[2-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 28737
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: c1(CNc2ccc(OC(CC)C)cc2)c(OCCOc2ccccc2)cccc1
• Canonical SMILES: CCC(Oc1ccc(cc1)NCc1ccccc1OCCOc1ccccc1)C
• InChI: InChI=1S/C25H29NO3/c1-3-20(2)29-24-15-13-22(14-16-24)26-19-21-9-7-8-12-25(21)28-18-17-27-23-10-5-4-6-11-23/h4-16,20,26H,3,17-19H2,1-2H3
• InChIKey: LMUNVMQAMTWTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-N-{[2-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: N-{[2-(2-phenoxyethoxy)phenyl]methyl}-4-(sec-butoxy)aniline
• Synonyms: N-[4-(sec-Butoxy)phenyl]-N-[2-(2-phenoxyethoxy)-benzyl]amine

Database IDs

• MDL Number: MFCD10687456
• PubChem SID: 160992044
• PubChem CID: 46736115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7094464
• LogD (pH = 7.4): 5.793918
• Log P: 5.7951097
• Molar Refractivity: 118.0344 cm^3
• Polarizability: 45.5993 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false