N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

• ChemBase ID: 28755
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(OC(CNc2cc(OCCOC)ccc2)C)c(ccc(c1)C)C
• Canonical SMILES: COCCOc1cccc(c1)NCC(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H27NO3/c1-15-8-9-16(2)20(12-15)24-17(3)14-21-18-6-5-7-19(13-18)23-11-10-22-4/h5-9,12-13,17,21H,10-11,14H2,1-4H3
• InChIKey: WNEGJYCQETUENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
• Synonyms: N-[2-(2,5-Dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687474
• PubChem SID: 160992062
• PubChem CID: 46736129

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.32162
• LogD (pH = 7.4): 4.328753
• Log P: 4.3288445
• Molar Refractivity: 98.8119 cm^3
• Polarizability: 37.69108 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false