1-[(3R,5S,7s)-adamantan-1-yl]piperazine

• ChemBase ID: 143707
• Molecular Formular: C14H24N2
• Molecular Mass: 220.35376
• Monoisotopic Mass: 220.19394878
• SMILES: C1NCCN(C1)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• 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-YXSUXZIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S,7s)-adamantan-1-yl]piperazine
• IUPAC Traditional name: 1-[(3R,5S,7s)-adamantan-1-yl]piperazine
• Synonyms: 1-(1-Adamantyl)piperazine

Database IDs

• CAS Number: 19984-46-4
• MDL Number: MFCD01748381
• PubChem SID: 162237924
• 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

Product Information

• Empirical Formula (Hill Notation): C14H24N2

DETAILS

Sigma Aldrich - CBR00558

Other Notes
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