4-(4-aminobutyl)phenol

• ChemBase ID: 816228
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(ccc(cc1)CCCCN)O
• Canonical SMILES: NCCCCc1ccc(cc1)O
• InChI: InChI=1S/C10H15NO/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7,12H,1-3,8,11H2
• InChIKey: IHTJVDOGLJMYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobutyl)phenol
• IUPAC Traditional name: 4-(4-aminobutyl)phenol
• Synonyms: 4-(4-AMINOBUTYL)PHENOL

Database IDs

• CAS Number: 22205-09-0

CALCULATED PROPERTIES

• Acid pKa: 10.559901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0500124
• LogD (pH = 7.4): -0.6098509
• Log P: 1.418739
• Molar Refractivity: 50.4693 cm^3
• Polarizability: 19.762232 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%