2-butoxy-N-butylaniline

• ChemBase ID: 29566
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(OCCCC)cccc1)NCCCC
• Canonical SMILES: CCCCNc1ccccc1OCCCC
• InChI: InChI=1S/C14H23NO/c1-3-5-11-15-13-9-7-8-10-14(13)16-12-6-4-2/h7-10,15H,3-6,11-12H2,1-2H3
• InChIKey: CIIMSKHNGXEMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxy-N-butylaniline
• IUPAC Traditional name: 2-butoxy-N-butylaniline
• Synonyms: N-(2-Butoxyphenyl)-N-butylamine

Database IDs

• MDL Number: MFCD10688161
• PubChem SID: 160992873
• PubChem CID: 10466092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.645676
• LogD (pH = 7.4): 3.9309633
• Log P: 3.9361508
• Molar Refractivity: 70.4622 cm^3
• Polarizability: 26.90313 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