N-[2-(4-tert-butylphenoxy)propyl]-3-(3-methylbutoxy)aniline

• ChemBase ID: 29474
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: C(c1ccc(OC(CNc2cc(OCCC(C)C)ccc2)C)cc1)(C)(C)C
• Canonical SMILES: CC(CCOc1cccc(c1)NCC(Oc1ccc(cc1)C(C)(C)C)C)C
• InChI: InChI=1S/C24H35NO2/c1-18(2)14-15-26-23-9-7-8-21(16-23)25-17-19(3)27-22-12-10-20(11-13-22)24(4,5)6/h7-13,16,18-19,25H,14-15,17H2,1-6H3
• InChIKey: KDMREIMRDIAZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)propyl]-3-(3-methylbutoxy)aniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)propyl]-3-(3-methylbutoxy)aniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]propyl}-3-(isopentyloxy)aniline

Database IDs

• MDL Number: MFCD10688074
• PubChem SID: 160992781
• PubChem CID: 46736306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4976683
• LogD (pH = 7.4): 6.5048594
• Log P: 6.5049515
• Molar Refractivity: 114.7741 cm^3
• Polarizability: 44.476803 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false