2-tert-butyl-5-chloropiperazine

C8H17ClN2 — CID 154601268

IUPAC2-tert-butyl-5-chloropiperazine
SMILESCC(C)(C)C1CNC(Cl)CN1
InChIInChI=1S/C8H17ClN2/c1-8(2,3)6-4-11-7(9)5-10-6/h6-7,10-11H,4-5H2,1-3H3
InChIKeyYNURULHVHCVQEY-UHFFFAOYSA-N
MW176.69 g/mol
LogP1.16
Rot. Bonds

About 2-tert-butyl-5-chloropiperazine

2-tert-butyl-5-chloropiperazine (PubChem CID 154601268) has the molecular formula C8H17ClN2 and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-tert-butyl-5-chloropiperazine.

Molecular Properties

Compound Name2-tert-butyl-5-chloropiperazine
PubChem CID154601268
Molecular FormulaC8H17ClN2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name2-tert-butyl-5-chloropiperazine
SMILESCC(C)(C)C1CNC(Cl)CN1
InChIInChI=1S/C8H17ClN2/c1-8(2,3)6-4-11-7(9)5-10-6/h6-7,10-11H,4-5H2,1-3H3
InChIKeyYNURULHVHCVQEY-UHFFFAOYSA-N
XLogP1.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-tert-butylpiperazine-2-carbonitrile
CID 154601249
2-tert-butyl-5-(2-methoxyethoxy)piperazine
CID 154601269
(5-tert-butylpyrrolidin-3-yl)-methylphosphane
CID 146297937
5-tert-butyl-2-methylmorpholine
CID 82280213
2-tert-butyl-4-(trifluoromethyl)pyrrolidine
CID 82606198
2-tert-butyl-5-(cyclobutylmethoxy)piperazine
CID 154601187
2-tert-butyl-5-(2,2,3,3-tetrafluoropropoxy)piperazine
CID 154601254
2-tert-butyl-5-[(2S)-pent-3-yn-2-yl]oxypiperazine
CID 154601178
3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 154601200
methyl 5-chloropiperazine-2-carboxylate
CID 55265097
5-tert-butyl-2-(trifluoromethyl)morpholine
CID 127013515
2-[(5-tert-butylpiperazin-2-yl)oxymethyl]-5-methyl-1,3,4-oxadiazolidine
CID 154601270

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloropiperazine?
The IUPAC name of 2-tert-butyl-5-chloropiperazine (CID 154601268) is 2-tert-butyl-5-chloropiperazine.
What is the SMILES notation for 2-tert-butyl-5-chloropiperazine?
The canonical SMILES for 2-tert-butyl-5-chloropiperazine is CC(C)(C)C1CNC(Cl)CN1.
What is the InChIKey of 2-tert-butyl-5-chloropiperazine?
The InChIKey is YNURULHVHCVQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClN2/c1-8(2,3)6-4-11-7(9)5-10-6/h6-7,10-11H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5-chloropiperazine?
2-tert-butyl-5-chloropiperazine has a molecular weight of 176.69 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloropiperazine is sourced from PubChem (CID 154601268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).