(3S,5R)-3-ethynyl-1,5-dimethylpiperazine

C8H14N2 — CID 144895354

IUPAC(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
SMILESC#C[C@H]1CN(C)C[C@@H](C)N1
InChIInChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyRWLLKQLZKCLGOP-SFYZADRCSA-N
MW138.21 g/mol
LogP-0.09
Rot. Bonds

About (3S,5R)-3-ethynyl-1,5-dimethylpiperazine

(3S,5R)-3-ethynyl-1,5-dimethylpiperazine (PubChem CID 144895354) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S,5R)-3-ethynyl-1,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
PubChem CID144895354
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
SMILESC#C[C@H]1CN(C)C[C@@H](C)N1
InChIInChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyRWLLKQLZKCLGOP-SFYZADRCSA-N
XLogP-0.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R)-3-ethynyl-1,5-dimethylpiperazine with MolForge

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

Launch Full Analysis

Related Compounds

(3R,5R)-1,3,5-trimethylpiperazine;hydrochloride
CID 167526507
2,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole
CID 162695078
(3R,4R)-1,3,4-trimethylpyrrolidine
CID 58622802
(2R,3aS,6aS)-2,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124526119
(5R)-5-ethynyl-1-methylpiperazin-2-one
CID 155330254
(3R)-1,3-dimethylpiperazine;ethane
CID 143846249
1,3-dimethylpiperazine;ethane
CID 167500512
1,3-dimethyl-1,4-diazepane-6-carboxamide
CID 91536446
2,6-diethynylpiperazine
CID 45079231
1,3,4,4,5-pentamethylpiperidine
CID 18740724
3-ethynyl-1-methylpyrrolidine
CID 89319838
(3R)-1,3-dimethylpiperazine;molecular hydrogen
CID 145424168

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine (CID 144895354) is (3S,5R)-3-ethynyl-1,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine is C#C[C@H]1CN(C)C[C@@H](C)N1.
What is the InChIKey of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The InChIKey is RWLLKQLZKCLGOP-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
(3S,5R)-3-ethynyl-1,5-dimethylpiperazine has a molecular weight of 138.21 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine is sourced from PubChem (CID 144895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).