(2S,5R)-2,5-dimethyl-1,4-bis(prop-2-en-1-yl)piperazine

• ChemBase ID: 166791
• Molecular Formular: C12H22N2
• Molecular Mass: 194.31648
• Monoisotopic Mass: 194.17829871
• SMILES: C1[C@H](N(C[C@@H](N1CC=C)C)CC=C)C
• Canonical SMILES: C=CCN1C[C@H](C)N(C[C@H]1C)CC=C
• InChI: InChI=1S/C12H22N2/c1-5-7-13-9-12(4)14(8-6-2)10-11(13)3/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+
• InChIKey: DBAQYHQULMQHQA-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-2,5-dimethyl-1,4-bis(prop-2-en-1-yl)piperazine
• IUPAC Traditional name: (2S,5R)-2,5-dimethyl-1,4-bis(prop-2-en-1-yl)piperazine
• Synonyms: (2R,5S)-rel- 2,5-Dimethyl-1,4-di-2-propen-1-yl-piperazine; rac 1,4-Diallyl-2,5-dimethylpiperazine

Database IDs

• CAS Number: 738577-06-5
• PubChem SID: 162260924
• PubChem CID: 29977824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.78628993
• LogD (pH = 7.4): 0.8736097
• Log P: 2.3329387
• Molar Refractivity: 63.2012 cm^3
• Polarizability: 24.733665 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil