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

• ChemBase ID: 273609
• Molecular Formular: C16H28N2
• Molecular Mass: 248.40692
• Monoisotopic Mass: 248.22524891
• SMILES: C12(CC3CC(C1)CC(C2)C3)CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H28N2/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
• InChIKey: IIZAADIADNVYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105787
• PubChem SID: 164329519
• PubChem CID: 43162374

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

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 4.439

Product Information

• Purity: 95%