3-(heptyloxy)-N-[(2-propoxyphenyl)methyl]aniline

• ChemBase ID: 29647
• Molecular Formular: C23H33NO2
• Molecular Mass: 355.51362
• Monoisotopic Mass: 355.2511293
• SMILES: c1(CNc2cc(OCCCCCCC)ccc2)c(OCCC)cccc1
• Canonical SMILES: CCCCCCCOc1cccc(c1)NCc1ccccc1OCCC
• InChI: InChI=1S/C23H33NO2/c1-3-5-6-7-10-17-25-22-14-11-13-21(18-22)24-19-20-12-8-9-15-23(20)26-16-4-2/h8-9,11-15,18,24H,3-7,10,16-17,19H2,1-2H3
• InChIKey: WSWOCGRVNZSPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)-N-[(2-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 3-(heptyloxy)-N-[(2-propoxyphenyl)methyl]aniline
• Synonyms: 3-(Heptyloxy)-N-(2-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688236
• PubChem SID: 160992954
• PubChem CID: 46736344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.388828
• LogD (pH = 7.4): 6.392049
• Log P: 6.39209
• Molar Refractivity: 110.74 cm^3
• Polarizability: 42.708954 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