N-butyl-4-propoxyaniline

• ChemBase ID: 29308
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(NCCCC)ccc(cc1)OCCC
• Canonical SMILES: CCCCNc1ccc(cc1)OCCC
• InChI: InChI=1S/C13H21NO/c1-3-5-10-14-12-6-8-13(9-7-12)15-11-4-2/h6-9,14H,3-5,10-11H2,1-2H3
• InChIKey: XKTSXRFPQQEVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-propoxyaniline
• IUPAC Traditional name: N-butyl-4-propoxyaniline
• Synonyms: N-Butyl-N-(4-propoxyphenyl)amine

Database IDs

• MDL Number: MFCD10687913
• PubChem SID: 160992615
• PubChem CID: 28308609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8380396
• LogD (pH = 7.4): 3.472659
• Log P: 3.4915822
• Molar Refractivity: 65.8612 cm^3
• Polarizability: 25.054892 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false