N-[2-(4-tert-butylphenoxy)propyl]-2-(propan-2-yl)aniline

• ChemBase ID: 29440
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: c1(c(NCC(Oc2ccc(C(C)(C)C)cc2)C)cccc1)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)(C)C)CNc1ccccc1C(C)C
• InChI: InChI=1S/C22H31NO/c1-16(2)20-9-7-8-10-21(20)23-15-17(3)24-19-13-11-18(12-14-19)22(4,5)6/h7-14,16-17,23H,15H2,1-6H3
• InChIKey: QIZWQQNJSOCGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)propyl]-2-(propan-2-yl)aniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)propyl]-2-isopropylaniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]propyl}-2-isopropylaniline

Database IDs

• MDL Number: MFCD10688041
• PubChem SID: 160992747
• PubChem CID: 46736297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.284425
• LogD (pH = 7.4): 6.296557
• Log P: 6.296714
• Molar Refractivity: 104.0795 cm^3
• Polarizability: 40.06574 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