N-[2-(2,4-dichlorophenoxy)propyl]-4-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29352
• Molecular Formular: C20H23Cl2NO3
• Molecular Mass: 396.30752
• Monoisotopic Mass: 395.10549896
• SMILES: c1(c(cc(cc1)Cl)Cl)OC(CNc1ccc(OCC2OCCC2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1Cl)Cl)CNc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C20H23Cl2NO3/c1-14(26-20-9-4-15(21)11-19(20)22)12-23-16-5-7-17(8-6-16)25-13-18-3-2-10-24-18/h4-9,11,14,18,23H,2-3,10,12-13H2,1H3
• InChIKey: CTXPUPGFWDXUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dichlorophenoxy)propyl]-4-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-[2-(2,4-dichlorophenoxy)propyl]-4-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-[2-(2,4-Dichlorophenoxy)propyl]-4-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10687957
• PubChem SID: 160992659
• PubChem CID: 46736281

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.80275
• LogD (pH = 7.4): 4.9729867
• Log P: 4.9756556
• Molar Refractivity: 105.5503 cm^3
• Polarizability: 40.879982 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false