(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine

C12H22N2 — CID 144855512

IUPAC(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine
SMILESC=CC(=C)N1CCNC[C@@H]1CC(C)C
InChIInChI=1S/C12H22N2/c1-5-11(4)14-7-6-13-9-12(14)8-10(2)3/h5,10,12-13H,1,4,6-9H2,2-3H3/t12-/m0/s1
InChIKeyHFXOBLXGPLMPAK-LBPRGKRZSA-N
MW194.32 g/mol
LogP2.01
Rot. Bonds4

About (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine

(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine (PubChem CID 144855512) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine
PubChem CID144855512
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine
SMILESC=CC(=C)N1CCNC[C@@H]1CC(C)C
InChIInChI=1S/C12H22N2/c1-5-11(4)14-7-6-13-9-12(14)8-10(2)3/h5,10,12-13H,1,4,6-9H2,2-3H3/t12-/m0/s1
InChIKeyHFXOBLXGPLMPAK-LBPRGKRZSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine?
The IUPAC name of (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine (CID 144855512) is (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine.
What is the SMILES notation for (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine?
The canonical SMILES for (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine is C=CC(=C)N1CCNC[C@@H]1CC(C)C.
What is the InChIKey of (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine?
The InChIKey is HFXOBLXGPLMPAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-11(4)14-7-6-13-9-12(14)8-10(2)3/h5,10,12-13H,1,4,6-9H2,2-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine?
(2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine has a molecular weight of 194.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-buta-1,3-dien-2-yl-2-(2-methylpropyl)piperazine is sourced from PubChem (CID 144855512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).