1-(3,3-dimethylbutyl)piperazine

• ChemBase ID: 261832
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N1(CCC(C)(C)C)CCNCC1
• Canonical SMILES: CC(CCN1CCNCC1)(C)C
• InChI: InChI=1S/C10H22N2/c1-10(2,3)4-7-12-8-5-11-6-9-12/h11H,4-9H2,1-3H3
• InChIKey: LFDFICUWQKREJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylbutyl)piperazine
• IUPAC Traditional name: 1-(3,3-dimethylbutyl)piperazine
• Synonyms: 1-(3,3-dimethylbutyl)piperazine

Database IDs

• MDL Number: MFCD11645196
• PubChem SID: 164317742
• PubChem CID: 23112345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.83322
• LogD (pH = 7.4): -0.86782026
• Log P: 1.5652063
• Molar Refractivity: 53.6408 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 122°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%