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

• ChemBase ID: 29035
• Molecular Formular: C18H31NO2
• Molecular Mass: 293.44424
• Monoisotopic Mass: 293.23547924
• SMILES: c1(c(OCCOCC)cccc1)CNCCCCCCC
• Canonical SMILES: CCCCCCCNCc1ccccc1OCCOCC
• InChI: InChI=1S/C18H31NO2/c1-3-5-6-7-10-13-19-16-17-11-8-9-12-18(17)21-15-14-20-4-2/h8-9,11-12,19H,3-7,10,13-16H2,1-2H3
• InChIKey: WHOSAIQOVJAWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687682
• PubChem SID: 160992342
• PubChem CID: 46736206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2003381
• LogD (pH = 7.4): 2.4328976
• Log P: 4.341361
• Molar Refractivity: 89.2379 cm^3
• Polarizability: 35.341465 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