N-[2-(2,5-dimethylphenoxy)propyl]-4-(heptyloxy)aniline

• ChemBase ID: 29345
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: c1(OC(CNc2ccc(cc2)OCCCCCCC)C)c(ccc(c1)C)C
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NCC(Oc1cc(C)ccc1C)C
• InChI: InChI=1S/C24H35NO2/c1-5-6-7-8-9-16-26-23-14-12-22(13-15-23)25-18-21(4)27-24-17-19(2)10-11-20(24)3/h10-15,17,21,25H,5-9,16,18H2,1-4H3
• InChIKey: WNAVKNGEDGVFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)propyl]-4-(heptyloxy)aniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)propyl]-4-(heptyloxy)aniline
• Synonyms: N-[2-(2,5-Dimethylphenoxy)propyl]-4-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10687950
• PubChem SID: 160992652
• PubChem CID: 46736276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8567305
• LogD (pH = 7.4): 7.030685
• Log P: 7.0334253
• Molar Refractivity: 115.445 cm^3
• Polarizability: 44.39966 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false