4-(adamantan-1-yl)-2-aminophenol

• ChemBase ID: 55976
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: C12(c3cc(c(cc3)O)N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: Oc1ccc(cc1N)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H21NO/c17-14-6-13(1-2-15(14)18)16-7-10-3-11(8-16)5-12(4-10)9-16/h1-2,6,10-12,18H,3-5,7-9,17H2
• InChIKey: SLJXQQVEFXLOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-aminophenol
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-aminophenol
• Synonyms: 4-(1-Adamantyl)-2-aminophenol

Database IDs

• MDL Number: MFCD07022055
• PubChem SID: 162060739
• PubChem CID: 5303035

CALCULATED PROPERTIES

• Acid pKa: 10.536996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1381896
• LogD (pH = 7.4): 3.1883433
• Log P: 3.1893964
• Molar Refractivity: 73.4474 cm^3
• Polarizability: 28.229588 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false