N-[2-(2-tert-butylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29673
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c1(C(C)(C)C)c(OCCNc2cc(OCC3OCCC3)ccc2)cccc1
• Canonical SMILES: CC(c1ccccc1OCCNc1cccc(c1)OCC1CCCO1)(C)C
• InChI: InChI=1S/C23H31NO3/c1-23(2,3)21-11-4-5-12-22(21)26-15-13-24-18-8-6-9-19(16-18)27-17-20-10-7-14-25-20/h4-6,8-9,11-12,16,20,24H,7,10,13-15,17H2,1-3H3
• InChIKey: CIMRMUMNSIUBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-tert-butylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-[2-(2-tert-butylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-{2-[2-(tert-Butyl)phenoxy]ethyl}-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688262
• PubChem SID: 160992980
• PubChem CID: 46736359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8891582
• LogD (pH = 7.4): 4.8959603
• Log P: 4.8960476
• Molar Refractivity: 110.1878 cm^3
• Polarizability: 42.56635 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false