4-(heptyloxy)-N-hexylaniline

• ChemBase ID: 29346
• Molecular Formular: C19H33NO
• Molecular Mass: 291.47142
• Monoisotopic Mass: 291.25621468
• SMILES: c1(NCCCCCC)ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NCCCCCC
• InChI: InChI=1S/C19H33NO/c1-3-5-7-9-11-17-21-19-14-12-18(13-15-19)20-16-10-8-6-4-2/h12-15,20H,3-11,16-17H2,1-2H3
• InChIKey: RICNVDVQVCSCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)-N-hexylaniline
• IUPAC Traditional name: 4-(heptyloxy)-N-hexylaniline
• Synonyms: 4-(Heptyloxy)-N-hexylaniline

Database IDs

• MDL Number: MFCD10687951
• PubChem SID: 160992653
• PubChem CID: 46736277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.544012
• LogD (pH = 7.4): 6.1421156
• Log P: 6.158994
• Molar Refractivity: 93.4672 cm^3
• Polarizability: 36.132523 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false