(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine

C13H15ClN2 — CID 143766729

IUPAC(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine
SMILESC#C[C@@H]1CNCCN1c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClN2/c1-3-11-9-15-6-7-16(11)12-4-5-13(14)10(2)8-12/h1,4-5,8,11,15H,6-7,9H2,2H3/t11-/m1/s1
InChIKeyYOBLDIWIFXDKIH-LLVKDONJSA-N
MW234.73 g/mol
LogP2.06
Rot. Bonds1

About (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine

(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine (PubChem CID 143766729) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine.

Molecular Properties

Compound Name(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine
PubChem CID143766729
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine
SMILESC#C[C@@H]1CNCCN1c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClN2/c1-3-11-9-15-6-7-16(11)12-4-5-13(14)10(2)8-12/h1,4-5,8,11,15H,6-7,9H2,2H3/t11-/m1/s1
InChIKeyYOBLDIWIFXDKIH-LLVKDONJSA-N
XLogP2.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine?
The IUPAC name of (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine (CID 143766729) is (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine.
What is the SMILES notation for (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine?
The canonical SMILES for (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine is C#C[C@@H]1CNCCN1c1ccc(Cl)c(C)c1.
What is the InChIKey of (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine?
The InChIKey is YOBLDIWIFXDKIH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-3-11-9-15-6-7-16(11)12-4-5-13(14)10(2)8-12/h1,4-5,8,11,15H,6-7,9H2,2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine?
(2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine has a molecular weight of 234.73 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-3-methylphenyl)-2-ethynylpiperazine is sourced from PubChem (CID 143766729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).