5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine

C16H25ClN2 — CID 64842975

IUPAC5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine
SMILESCC1CNC(C(C)(C)C)CN1Cc1ccccc1Cl
InChIInChI=1S/C16H25ClN2/c1-12-9-18-15(16(2,3)4)11-19(12)10-13-7-5-6-8-14(13)17/h5-8,12,15,18H,9-11H2,1-4H3
InChIKeyVSKZSOCYIVDINN-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.55
Rot. Bonds2

About 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine

5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine (PubChem CID 64842975) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine
PubChem CID64842975
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine
SMILESCC1CNC(C(C)(C)C)CN1Cc1ccccc1Cl
InChIInChI=1S/C16H25ClN2/c1-12-9-18-15(16(2,3)4)11-19(12)10-13-7-5-6-8-14(13)17/h5-8,12,15,18H,9-11H2,1-4H3
InChIKeyVSKZSOCYIVDINN-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine?
The IUPAC name of 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine (CID 64842975) is 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine is CC1CNC(C(C)(C)C)CN1Cc1ccccc1Cl.
What is the InChIKey of 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine?
The InChIKey is VSKZSOCYIVDINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12-9-18-15(16(2,3)4)11-19(12)10-13-7-5-6-8-14(13)17/h5-8,12,15,18H,9-11H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine?
5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine has a molecular weight of 280.84 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2-chlorophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 64842975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).