N-[2-(2,6-dimethylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29349
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(c(cccc1C)C)OCCNc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: Cc1cccc(c1OCCNc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C21H27NO3/c1-16-5-3-6-17(2)21(16)24-14-12-22-18-8-10-19(11-9-18)25-15-20-7-4-13-23-20/h3,5-6,8-11,20,22H,4,7,12-15H2,1-2H3
• InChIKey: UXRSOWZBLMTWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-4-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10687954
• PubChem SID: 160992656
• PubChem CID: 46736279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2115135
• LogD (pH = 7.4): 4.375287
• Log P: 4.3778343
• Molar Refractivity: 101.6043 cm^3
• Polarizability: 38.802723 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false