N-[2-(2,5-dimethylphenoxy)ethyl]-4-propoxyaniline

• ChemBase ID: 29312
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(c(ccc(c1)C)C)OCCNc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)NCCOc1cc(C)ccc1C
• InChI: InChI=1S/C19H25NO2/c1-4-12-21-18-9-7-17(8-10-18)20-11-13-22-19-14-15(2)5-6-16(19)3/h5-10,14,20H,4,11-13H2,1-3H3
• InChIKey: VXXPIEJNYWCCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-4-propoxyaniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-4-propoxyaniline
• Synonyms: N-[2-(2,5-Dimethylphenoxy)ethyl]-4-propoxyaniline

Database IDs

• MDL Number: MFCD10687917
• PubChem SID: 160992619
• PubChem CID: 28308612

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.6685777
• LogD (pH = 7.4): 4.8359604
• Log P: 4.8385754
• Molar Refractivity: 92.6222 cm^3
• Polarizability: 35.171413 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false