N-butyl-3-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29667
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1c(OCC2OCCC2)cccc1NCCCC
• Canonical SMILES: CCCCNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C15H23NO2/c1-2-3-9-16-13-6-4-7-14(11-13)18-12-15-8-5-10-17-15/h4,6-7,11,15-16H,2-3,5,8-10,12H2,1H3
• InChIKey: OZJBGKXGNYHBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-butyl-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-Butyl-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688256
• PubChem SID: 160992974
• PubChem CID: 46736353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9823895
• LogD (pH = 7.4): 3.0301957
• Log P: 3.0308406
• Molar Refractivity: 74.8433 cm^3
• Polarizability: 28.683037 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false