N-[2-(2-tert-butylphenoxy)ethyl]-2-(propan-2-yloxy)aniline

• ChemBase ID: 28711
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1(C(C)(C)C)c(OCCNc2c(OC(C)C)cccc2)cccc1
• Canonical SMILES: CC(Oc1ccccc1NCCOc1ccccc1C(C)(C)C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)24-20-13-9-7-11-18(20)22-14-15-23-19-12-8-6-10-17(19)21(3,4)5/h6-13,16,22H,14-15H2,1-5H3
• InChIKey: TVHRNXLUGFIKGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-tert-butylphenoxy)ethyl]-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: N-[2-(2-tert-butylphenoxy)ethyl]-2-isopropoxyaniline
• Synonyms: N-{2-[2-(tert-Butyl)phenoxy]ethyl}-2-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687430
• PubChem SID: 160992018
• PubChem CID: 28307797

CALCULATED PROPERTIES

• Acid pKa: 19.195906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2120776
• LogD (pH = 7.4): 5.2503314
• Log P: 5.2508416
• Molar Refractivity: 101.1005 cm^3
• Polarizability: 38.941757 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false