3-(dibutylamino)phenol

• ChemBase ID: 179990
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(cc(ccc1)N(CCCC)CCCC)O
• Canonical SMILES: CCCCN(c1cccc(c1)O)CCCC
• InChI: InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3
• InChIKey: KHSTZMGCKHBFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)phenol
• IUPAC Traditional name: 3-(dibutylamino)phenol
• Synonyms: 3-(Dibutylamino)phenol

Database IDs

• CAS Number: 43141-69-1
• PubChem SID: 164235900
• PubChem CID: 601234

CALCULATED PROPERTIES

• Acid pKa: 9.772817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2501945
• LogD (pH = 7.4): 4.4208417
• Log P: 4.4255223
• Molar Refractivity: 70.2147 cm^3
• Polarizability: 26.827211 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true