4-(3-aminopropyl)phenol

• ChemBase ID: 816227
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(ccc(cc1)CCCN)O
• Canonical SMILES: NCCCc1ccc(cc1)O
• InChI: InChI=1S/C9H13NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2,7,10H2
• InChIKey: AEMHLIHHQUOOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)phenol
• IUPAC Traditional name: 4-(3-aminopropyl)phenol
• Synonyms: 4-(3-AMINOPROPYL)PHENOL

Database IDs

• CAS Number: 57400-89-2

CALCULATED PROPERTIES

• Acid pKa: 10.493259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.490587
• LogD (pH = 7.4): -0.9523337
• Log P: 1.0536999
• Molar Refractivity: 45.8683 cm^3
• Polarizability: 17.916368 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%