1-[2-(adamantan-1-yl)ethyl]piperazine dihydrochloride

• ChemBase ID: 273608
• Molecular Formular: C16H30Cl2N2
• Molecular Mass: 321.3288
• Monoisotopic Mass: 320.17860433
• SMILES: C12(CC3CC(C1)CC(C2)C3)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CCC12CC3CC(C2)CC(C1)C3.Cl.Cl
• InChI: InChI=1S/C16H28N2.2ClH/c1(4-18-5-2-17-3-6-18)16-10-13-7-14(11-16)9-15(8-13)12-16;;/h13-15,17H,1-12H2;2*1H
• InChIKey: YUFLDQDHMPQSJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(adamantan-1-yl)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[2-(adamantan-1-yl)ethyl]piperazine dihydrochloride
• Synonyms: 1-[2-(adamantan-1-yl)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18785522
• PubChem SID: 164329518
• PubChem CID: 54592884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1267412
• LogD (pH = 7.4): 0.19362418
• Log P: 2.3687918
• Molar Refractivity: 75.683 cm^3
• Polarizability: 30.363998 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.439

Product Information

• Purity: 95%