2-butyl-3-ethynyl-1,4-dimethylpiperazine

C12H22N2 — CID 123694542

IUPAC2-butyl-3-ethynyl-1,4-dimethylpiperazine
SMILESC#CC1C(CCCC)N(C)CCN1C
InChIInChI=1S/C12H22N2/c1-5-7-8-12-11(6-2)13(3)9-10-14(12)4/h2,11-12H,5,7-10H2,1,3-4H3
InChIKeyRKYGZXMJVDLAFW-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.42
Rot. Bonds3

About 2-butyl-3-ethynyl-1,4-dimethylpiperazine

2-butyl-3-ethynyl-1,4-dimethylpiperazine (PubChem CID 123694542) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-butyl-3-ethynyl-1,4-dimethylpiperazine.

Molecular Properties

Compound Name2-butyl-3-ethynyl-1,4-dimethylpiperazine
PubChem CID123694542
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-butyl-3-ethynyl-1,4-dimethylpiperazine
SMILESC#CC1C(CCCC)N(C)CCN1C
InChIInChI=1S/C12H22N2/c1-5-7-8-12-11(6-2)13(3)9-10-14(12)4/h2,11-12H,5,7-10H2,1,3-4H3
InChIKeyRKYGZXMJVDLAFW-UHFFFAOYSA-N
XLogP1.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethynyl-1,4-dimethylpiperazine?
The IUPAC name of 2-butyl-3-ethynyl-1,4-dimethylpiperazine (CID 123694542) is 2-butyl-3-ethynyl-1,4-dimethylpiperazine.
What is the SMILES notation for 2-butyl-3-ethynyl-1,4-dimethylpiperazine?
The canonical SMILES for 2-butyl-3-ethynyl-1,4-dimethylpiperazine is C#CC1C(CCCC)N(C)CCN1C.
What is the InChIKey of 2-butyl-3-ethynyl-1,4-dimethylpiperazine?
The InChIKey is RKYGZXMJVDLAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-7-8-12-11(6-2)13(3)9-10-14(12)4/h2,11-12H,5,7-10H2,1,3-4H3.
What are the key properties of 2-butyl-3-ethynyl-1,4-dimethylpiperazine?
2-butyl-3-ethynyl-1,4-dimethylpiperazine has a molecular weight of 194.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethynyl-1,4-dimethylpiperazine is sourced from PubChem (CID 123694542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).