N-[2-(4-tert-butylphenoxy)propyl]-4-chloroaniline

• ChemBase ID: 29469
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: C(c1ccc(OC(CNc2ccc(Cl)cc2)C)cc1)(C)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C(C)(C)C)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClNO/c1-14(13-21-17-9-7-16(20)8-10-17)22-18-11-5-15(6-12-18)19(2,3)4/h5-12,14,21H,13H2,1-4H3
• InChIKey: RXORGURDTMUWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688069
• PubChem SID: 160992776
• PubChem CID: 46736305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6463566
• LogD (pH = 7.4): 5.65563
• Log P: 5.6557493
• Molar Refractivity: 94.6935 cm^3
• Polarizability: 36.410343 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false