3-(aminomethyl)adamantan-1-ol

• ChemBase ID: 35819
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C12(CC3(CC(C1)CC(C2)C3)CN)O
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C11H19NO/c12-7-10-2-8-1-9(3-10)5-11(13,4-8)6-10/h8-9,13H,1-7,12H2
• InChIKey: RYKCTCWOWSGKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)adamantan-1-ol
• IUPAC Traditional name: 3-(aminomethyl)adamantan-1-ol
• Synonyms: 3-(Aminomethyl)adamantan-1-ol

Database IDs

• MDL Number: MFCD01838553
• PubChem SID: 160999126
• PubChem CID: 565523

CALCULATED PROPERTIES

• Acid pKa: 14.744561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5122876
• LogD (pH = 7.4): -1.6588801
• Log P: 0.4852235
• Molar Refractivity: 51.7854 cm^3
• Polarizability: 20.948929 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