N-[2-(4-ethylphenoxy)propyl]-3-(heptyloxy)aniline

• ChemBase ID: 29648
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: N(c1cc(OCCCCCCC)ccc1)CC(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCC(Oc1ccc(cc1)CC)C
• InChI: InChI=1S/C24H35NO2/c1-4-6-7-8-9-17-26-24-12-10-11-22(18-24)25-19-20(3)27-23-15-13-21(5-2)14-16-23/h10-16,18,20,25H,4-9,17,19H2,1-3H3
• InChIKey: WYAJAXGZZAWWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenoxy)propyl]-3-(heptyloxy)aniline
• IUPAC Traditional name: N-[2-(4-ethylphenoxy)propyl]-3-(heptyloxy)aniline
• Synonyms: N-[2-(4-Ethylphenoxy)propyl]-3-(heptyloxy)aniline

Database IDs

• MDL Number: MFCD10688237
• PubChem SID: 160992955
• PubChem CID: 46736345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.9572887
• LogD (pH = 7.4): 6.96448
• Log P: 6.9645724
• Molar Refractivity: 115.0048 cm^3
• Polarizability: 44.478493 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false