4-butoxy-N-octylaniline

• ChemBase ID: 29287
• Molecular Formular: C18H31NO
• Molecular Mass: 277.44484
• Monoisotopic Mass: 277.24056462
• SMILES: c1(NCCCCCCCC)ccc(cc1)OCCCC
• Canonical SMILES: CCCCCCCCNc1ccc(cc1)OCCCC
• InChI: InChI=1S/C18H31NO/c1-3-5-7-8-9-10-15-19-17-11-13-18(14-12-17)20-16-6-4-2/h11-14,19H,3-10,15-16H2,1-2H3
• InChIKey: TZCAEBBTWZJCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-octylaniline
• IUPAC Traditional name: 4-butoxy-N-octylaniline
• Synonyms: N-(4-Butoxyphenyl)-N-octylamine

Database IDs

• MDL Number: MFCD10687893
• PubChem SID: 160992594
• PubChem CID: 46736260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.166896
• LogD (pH = 7.4): 5.700725
• Log P: 5.7144256
• Molar Refractivity: 88.8662 cm^3
• Polarizability: 34.286053 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