4-(4-butylphenyl)aniline

• ChemBase ID: 180528
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: Nc1ccc(cc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)N
• InChI: InChI=1S/C16H19N/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(17)12-10-15/h5-12H,2-4,17H2,1H3
• InChIKey: NWGXDVIQTAEFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)aniline
• IUPAC Traditional name: 4-(4-butylphenyl)aniline
• Synonyms: 4-(4-Butylphenyl)aniline

Database IDs

• CAS Number: 60040-13-3
• PubChem SID: 164236438
• PubChem CID: 15120776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6147103
• LogD (pH = 7.4): 4.6383624
• Log P: 4.638673
• Molar Refractivity: 74.7388 cm^3
• Polarizability: 29.888565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true