3-(heptyloxy)-N-methylaniline

• ChemBase ID: 28834
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1c(NC)cccc1OCCCCCCC
• Canonical SMILES: CCCCCCCOc1cccc(c1)NC
• InChI: InChI=1S/C14H23NO/c1-3-4-5-6-7-11-16-14-10-8-9-13(12-14)15-2/h8-10,12,15H,3-7,11H2,1-2H3
• InChIKey: OHAHFVKSRNRRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptyloxy)-N-methylaniline
• IUPAC Traditional name: 3-(heptyloxy)-N-methylaniline
• Synonyms: 3-(Heptyloxy)-N-methylaniline

Database IDs

• MDL Number: MFCD10687535
• PubChem SID: 160992141
• PubChem CID: 46736147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9229884
• LogD (pH = 7.4): 3.9456608
• Log P: 3.9459577
• Molar Refractivity: 70.3916 cm^3
• Polarizability: 26.902287 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false