2-chloro-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline

• ChemBase ID: 29369
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: C(c1ccc(cc1)OCCNc1c(Cl)cccc1)(CC)(C)C
• Canonical SMILES: CCC(c1ccc(cc1)OCCNc1ccccc1Cl)(C)C
• InChI: InChI=1S/C19H24ClNO/c1-4-19(2,3)15-9-11-16(12-10-15)22-14-13-21-18-8-6-5-7-17(18)20/h5-12,21H,4,13-14H2,1-3H3
• InChIKey: GIVYIDIFOVWRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: 2-chloro-N-{2-[4-(2-methylbutan-2-yl)phenoxy]ethyl}aniline
• Synonyms: N-(2-Chlorophenyl)-N-{2-[4-(tert-pentyl)phenoxy]-ethyl}amine

Database IDs

• MDL Number: MFCD10687974
• PubChem SID: 160992676
• PubChem CID: 28308684

CALCULATED PROPERTIES

• Acid pKa: 18.235636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.682426
• LogD (pH = 7.4): 5.683727
• Log P: 5.683743
• Molar Refractivity: 94.8757 cm^3
• Polarizability: 36.426003 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