{[3-(2-ethoxyethoxy)phenyl]methyl}(heptyl)amine

• ChemBase ID: 29037
• Molecular Formular: C18H31NO2
• Molecular Mass: 293.44424
• Monoisotopic Mass: 293.23547924
• SMILES: c1c(OCCOCC)cccc1CNCCCCCCC
• Canonical SMILES: CCCCCCCNCc1cccc(c1)OCCOCC
• InChI: InChI=1S/C18H31NO2/c1-3-5-6-7-8-12-19-16-17-10-9-11-18(15-17)21-14-13-20-4-2/h9-11,15,19H,3-8,12-14,16H2,1-2H3
• InChIKey: KIONXNYQZRLWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-ethoxyethoxy)phenyl]methyl}(heptyl)amine
• IUPAC Traditional name: {[3-(2-ethoxyethoxy)phenyl]methyl}(heptyl)amine
• Synonyms: N-[3-(2-Ethoxyethoxy)benzyl]-1-heptanamine

Database IDs

• MDL Number: MFCD10687684
• PubChem SID: 160992344
• PubChem CID: 46736207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1385695
• LogD (pH = 7.4): 2.027608
• Log P: 4.341361
• Molar Refractivity: 89.2379 cm^3
• Polarizability: 35.34125 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false