5-chloro-N-[2-(4-ethylphenoxy)propyl]-2-methylaniline

• ChemBase ID: 29223
• Molecular Formular: C18H22ClNO
• Molecular Mass: 303.82638
• Monoisotopic Mass: 303.13899201
• SMILES: c1(NCC(Oc2ccc(cc2)CC)C)cc(ccc1C)Cl
• Canonical SMILES: CCc1ccc(cc1)OC(CNc1cc(Cl)ccc1C)C
• InChI: InChI=1S/C18H22ClNO/c1-4-15-6-9-17(10-7-15)21-14(3)12-20-18-11-16(19)8-5-13(18)2/h5-11,14,20H,4,12H2,1-3H3
• InChIKey: RKTKGASALRONLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[2-(4-ethylphenoxy)propyl]-2-methylaniline
• IUPAC Traditional name: 5-chloro-N-[2-(4-ethylphenoxy)propyl]-2-methylaniline
• Synonyms: 5-Chloro-N-[2-(4-ethylphenoxy)propyl]-2-methylaniline

Database IDs

• MDL Number: MFCD10687841
• PubChem SID: 160992530
• PubChem CID: 46736250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5768843
• LogD (pH = 7.4): 5.5820384
• Log P: 5.5821047
• Molar Refractivity: 90.711 cm^3
• Polarizability: 34.498425 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