N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2-(propan-2-yl)aniline

• ChemBase ID: 29429
• Molecular Formular: C21H29NO
• Molecular Mass: 311.46106
• Monoisotopic Mass: 311.22491455
• SMILES: c1(c(NCCOc2c(C(CC)C)cccc2)cccc1)C(C)C
• Canonical SMILES: CCC(c1ccccc1OCCNc1ccccc1C(C)C)C
• InChI: InChI=1S/C21H29NO/c1-5-17(4)19-11-7-9-13-21(19)23-15-14-22-20-12-8-6-10-18(20)16(2)3/h6-13,16-17,22H,5,14-15H2,1-4H3
• InChIKey: YIRCJRCRXDWLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-2-isopropylaniline

Database IDs

• MDL Number: MFCD10688030
• PubChem SID: 160992736
• PubChem CID: 46736294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0129285
• LogD (pH = 7.4): 6.024511
• Log P: 6.0246606
• Molar Refractivity: 99.7866 cm^3
• Polarizability: 38.221466 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false