3-[(adamantan-1-yl)amino]propan-1-ol

• ChemBase ID: 34680
• Molecular Formular: C13H23NO
• Molecular Mass: 209.32782
• Monoisotopic Mass: 209.17796436
• SMILES: C12(CC3CC(C1)CC(C2)C3)NCCCO
• Canonical SMILES: OCCCNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H23NO/c15-3-1-2-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,14-15H,1-9H2
• InChIKey: SSRIXWYBKABTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(adamantan-1-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(adamantan-1-ylamino)propan-1-ol
• Synonyms: 3-(1-Adamantylamino)propan-1-ol

Database IDs

• MDL Number: MFCD01838641
• PubChem SID: 160997987
• PubChem CID: 3010111

CALCULATED PROPERTIES

• Acid pKa: 15.933813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9678638
• LogD (pH = 7.4): -1.659324
• Log P: 1.2683856
• Molar Refractivity: 61.4679 cm^3
• Polarizability: 24.635843 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false