N-(furan-2-ylmethyl)-2-(2-phenoxyethoxy)aniline

• ChemBase ID: 29530
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c1(occc1)CNc1c(OCCOc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)OCCOc1ccccc1NCc1ccco1
• InChI: InChI=1S/C19H19NO3/c1-2-7-16(8-3-1)22-13-14-23-19-11-5-4-10-18(19)20-15-17-9-6-12-21-17/h1-12,20H,13-15H2
• InChIKey: MCYAXAMBTWEARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(2-phenoxyethoxy)aniline
• Synonyms: N-(2-Furylmethyl)-2-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688125
• PubChem SID: 160992837
• PubChem CID: 28308869

CALCULATED PROPERTIES

• Acid pKa: 17.305689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.713235
• LogD (pH = 7.4): 3.717073
• Log P: 3.717122
• Molar Refractivity: 90.2707 cm^3
• Polarizability: 34.39767 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false