3-(3-bromophenyl)-1-ethylpiperazine

• ChemBase ID: 116927
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: C1(NCCN(C1)CC)c1cc(Br)ccc1
• Canonical SMILES: CCN1CCNC(C1)c1cccc(c1)Br
• InChI: InChI=1S/C12H17BrN2/c1-2-15-7-6-14-12(9-15)10-4-3-5-11(13)8-10/h3-5,8,12,14H,2,6-7,9H2,1H3
• InChIKey: BZUDSMCRMQDHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1-ethylpiperazine
• IUPAC Traditional name: 3-(3-bromophenyl)-1-ethylpiperazine
• Synonyms: 3-(3-bromophenyl)-1-ethylpiperazine

Database IDs

• MDL Number: MFCD21091927
• PubChem SID: 162102060
• PubChem CID: 66523653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2400254
• LogD (pH = 7.4): 1.4441597
• Log P: 2.5640419
• Molar Refractivity: 67.3977 cm^3
• Polarizability: 26.382874 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.509

Product Information

• Purity: 95+%