1-(3-methyladamantan-1-yl)piperazine

• ChemBase ID: 28275
• Molecular Formular: C15H26N2
• Molecular Mass: 234.38034
• Monoisotopic Mass: 234.20959884
• SMILES: C12(N3CCNCC3)CC3(CC(C2)CC(C1)C3)C
• Canonical SMILES: CC12CC3CC(C1)CC(C2)(C3)N1CCNCC1
• InChI: InChI=1S/C15H26N2/c1-14-7-12-6-13(8-14)10-15(9-12,11-14)17-4-2-16-3-5-17/h12-13,16H,2-11H2,1H3
• InChIKey: PAIHNONTZHVMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyladamantan-1-yl)piperazine
• IUPAC Traditional name: 1-(3-methyladamantan-1-yl)piperazine
• Synonyms: 1-(3-Methyl-1-adamantyl)piperazine

Database IDs

• MDL Number: MFCD08569399
• PubChem SID: 160991582
• PubChem CID: 17126435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4566249
• LogD (pH = 7.4): -1.0667236
• Log P: 2.0456946
• Molar Refractivity: 70.8354 cm^3
• Polarizability: 28.518066 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false