N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3,4-dimethylaniline

• ChemBase ID: 29499
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(c(OCCNc2cc(c(cc2)C)C)cccc1)C(CC)C
• Canonical SMILES: CCC(c1ccccc1OCCNc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H27NO/c1-5-15(2)19-8-6-7-9-20(19)22-13-12-21-18-11-10-16(3)17(4)14-18/h6-11,14-15,21H,5,12-13H2,1-4H3
• InChIKey: RTCZJQPEDPQOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3,4-dimethylaniline
• IUPAC Traditional name: 3,4-dimethyl-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-3,4-dimethylaniline

Database IDs

• MDL Number: MFCD10688099
• PubChem SID: 160992806
• PubChem CID: 46736311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.743932
• LogD (pH = 7.4): 5.8056474
• Log P: 5.806494
• Molar Refractivity: 95.6782 cm^3
• Polarizability: 36.294823 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false