1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine

C17H28N2O — CID 2581259

IUPAC1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
SMILESCc1ccc(C)c(OCCCCN2CCNCC2)c1C
InChIInChI=1S/C17H28N2O/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19/h6-7,18H,4-5,8-13H2,1-3H3
InChIKeyAGGWDYYVQAPCAP-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.68
Rot. Bonds6

About 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine

1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine (PubChem CID 2581259) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine.

Molecular Properties

Compound Name1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
PubChem CID2581259
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
SMILESCc1ccc(C)c(OCCCCN2CCNCC2)c1C
InChIInChI=1S/C17H28N2O/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19/h6-7,18H,4-5,8-13H2,1-3H3
InChIKeyAGGWDYYVQAPCAP-UHFFFAOYSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine (CID 2581259) is 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine.
What is the SMILES notation for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The canonical SMILES for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine is Cc1ccc(C)c(OCCCCN2CCNCC2)c1C.
What is the InChIKey of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The InChIKey is AGGWDYYVQAPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19/h6-7,18H,4-5,8-13H2,1-3H3.
What are the key properties of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine has a molecular weight of 276.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine is sourced from PubChem (CID 2581259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).