3-(heptyloxy)-N-[2-(2-methylphenoxy)ethyl]aniline

• ChemBase ID: 29644
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: c1c(NCCOc2c(C)cccc2)cccc1OCCCCCCC
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCCOc1ccccc1C
• InChI: InChI=1S/C22H31NO2/c1-3-4-5-6-9-16-24-21-13-10-12-20(18-21)23-15-17-25-22-14-8-7-11-19(22)2/h7-8,10-14,18,23H,3-6,9,15-17H2,1-2H3
• InChIKey: MELBAKYWIYYNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)-N-[2-(2-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 3-(heptyloxy)-N-[2-(2-methylphenoxy)ethyl]aniline
• Synonyms: 3-(Heptyloxy)-N-[2-(2-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688233
• PubChem SID: 160992951
• PubChem CID: 46736342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.096476
• LogD (pH = 7.4): 6.1033406
• Log P: 6.103429
• Molar Refractivity: 105.985 cm^3
• Polarizability: 40.789185 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