N-hexyl-3-(hexyloxy)aniline

• ChemBase ID: 29446
• Molecular Formular: C18H31NO
• Molecular Mass: 277.44484
• Monoisotopic Mass: 277.24056462
• SMILES: c1c(NCCCCCC)cccc1OCCCCCC
• Canonical SMILES: CCCCCCNc1cccc(c1)OCCCCCC
• InChI: InChI=1S/C18H31NO/c1-3-5-7-9-14-19-17-12-11-13-18(16-17)20-15-10-8-6-4-2/h11-13,16,19H,3-10,14-15H2,1-2H3
• InChIKey: XOICMBZRPUDMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-3-(hexyloxy)aniline
• IUPAC Traditional name: N-hexyl-3-(hexyloxy)aniline
• Synonyms: N-Hexyl-3-(hexyloxy)aniline

Database IDs

• MDL Number: MFCD10688047
• PubChem SID: 160992753
• PubChem CID: 28308770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6706667
• LogD (pH = 7.4): 5.713846
• Log P: 5.7144256
• Molar Refractivity: 88.8662 cm^3
• Polarizability: 34.287277 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false