3-benzyl-1-ethylpiperazine

• ChemBase ID: 116958
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(CC(NCC1)Cc1ccccc1)CC
• Canonical SMILES: CCN1CCNC(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-2-15-9-8-14-13(11-15)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3
• InChIKey: CTSVPIQWTUXDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-ethylpiperazine
• IUPAC Traditional name: 3-benzyl-1-ethylpiperazine
• Synonyms: 3-benzyl-1-ethylpiperazine

Database IDs

• MDL Number: MFCD20427397
• PubChem SID: 162102364
• PubChem CID: 64833101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2928485
• LogD (pH = 7.4): 0.14298005
• Log P: 2.0839505
• Molar Refractivity: 64.5299 cm^3
• Polarizability: 25.521923 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.762

Product Information

• Purity: 95+%