1-(adamantan-1-yl)piperazine

• ChemBase ID: 74326
• Molecular Formular: C14H24N2
• Molecular Mass: 220.35376
• Monoisotopic Mass: 220.19394878
• SMILES: N1([C@@]23C[C@H]4C[C@H](C2)C[C@@H](C3)C4)CCNCC1
• Canonical SMILES: N1CCN(CC1)[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C14H24N2/c1-3-16(4-2-15-1)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13,15H,1-10H2/t11?,12?,13?,14-
• InChIKey: DXYGTOJPNHDXRM-UDAZWBJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)piperazine
• Synonyms: 1-(Piperazin-1-yl)adamantane; 1-(Adamant-1-yl)piperazine

Database IDs

• CAS Number: 19984-46-4
• MDL Number: MFCD01748381
• PubChem SID: 162039245
• PubChem CID: 35373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7500247
• LogD (pH = 7.4): -1.2902151
• Log P: 1.7456475
• Molar Refractivity: 66.3603 cm^3
• Polarizability: 26.672277 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C

Safety Information

• Storage Warning: Harmful/Irritant