3-(4-aminophenyl)adamantan-1-ol

• ChemBase ID: 272348
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: C12(CC3(CC(C2)CC(C1)C3)O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C16H21NO/c17-14-3-1-13(2-4-14)15-6-11-5-12(7-15)9-16(18,8-11)10-15/h1-4,11-12,18H,5-10,17H2
• InChIKey: GJMBDRACCBGGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)adamantan-1-ol
• IUPAC Traditional name: 3-(4-aminophenyl)adamantan-1-ol
• Synonyms: 3-(4-aminophenyl)adamantan-1-ol

Database IDs

• MDL Number: MFCD03105108
• PubChem SID: 164328258
• PubChem CID: 2834348

CALCULATED PROPERTIES

• Acid pKa: 14.735262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1299834
• LogD (pH = 7.4): 2.1771188
• Log P: 2.1777544
• Molar Refractivity: 73.1486 cm^3
• Polarizability: 28.244205 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%