2-chloro-1-(3-methylphenyl)piperazine;hydrochloride

C11H16Cl2N2 — CID 21073271

IUPAC2-chloro-1-(3-methylphenyl)piperazine;hydrochloride
SMILESCc1cccc(N2CCNCC2Cl)c1.Cl
InChIInChI=1S/C11H15ClN2.ClH/c1-9-3-2-4-10(7-9)14-6-5-13-8-11(14)12;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKeyBBQDVZYXFYKIRF-UHFFFAOYSA-N
MW247.17 g/mol
LogP2.39
Rot. Bonds1

About 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride

2-chloro-1-(3-methylphenyl)piperazine;hydrochloride (PubChem CID 21073271) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-(3-methylphenyl)piperazine;hydrochloride
PubChem CID21073271
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name2-chloro-1-(3-methylphenyl)piperazine;hydrochloride
SMILESCc1cccc(N2CCNCC2Cl)c1.Cl
InChIInChI=1S/C11H15ClN2.ClH/c1-9-3-2-4-10(7-9)14-6-5-13-8-11(14)12;/h2-4,7,11,13H,5-6,8H2,1H3;1H
InChIKeyBBQDVZYXFYKIRF-UHFFFAOYSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride?
The IUPAC name of 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride (CID 21073271) is 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride.
What is the SMILES notation for 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride?
The canonical SMILES for 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride is Cc1cccc(N2CCNCC2Cl)c1.Cl.
What is the InChIKey of 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride?
The InChIKey is BBQDVZYXFYKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2.ClH/c1-9-3-2-4-10(7-9)14-6-5-13-8-11(14)12;/h2-4,7,11,13H,5-6,8H2,1H3;1H.
What are the key properties of 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride?
2-chloro-1-(3-methylphenyl)piperazine;hydrochloride has a molecular weight of 247.17 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methylphenyl)piperazine;hydrochloride is sourced from PubChem (CID 21073271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).