3-(heptyloxy)-N-{[2-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29649
• Molecular Formular: C28H35NO3
• Molecular Mass: 433.5824
• Monoisotopic Mass: 433.26169399
• SMILES: c1(CNc2cc(OCCCCCCC)ccc2)c(OCCOc2ccccc2)cccc1
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C28H35NO3/c1-2-3-4-5-11-19-30-27-17-12-14-25(22-27)29-23-24-13-9-10-18-28(24)32-21-20-31-26-15-7-6-8-16-26/h6-10,12-18,22,29H,2-5,11,19-21,23H2,1H3
• InChIKey: OOZPCTJFCHVOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)-N-{[2-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-(heptyloxy)-N-{[2-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 3-(Heptyloxy)-N-[2-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688238
• PubChem SID: 160992956
• PubChem CID: 46736346

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.153547
• LogD (pH = 7.4): 7.156768
• Log P: 7.1568093
• Molar Refractivity: 132.0196 cm^3
• Polarizability: 51.137257 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false