1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride

C11H22Cl2N2 — CID 54604333

IUPAC1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride
SMILESCC(C)=CCN1CCN(CCCl)CC1.Cl
InChIInChI=1S/C11H21ClN2.ClH/c1-11(2)3-5-13-7-9-14(6-4-12)10-8-13;/h3H,4-10H2,1-2H3;1H
InChIKeyPWXNUPAGDLHXFL-UHFFFAOYSA-N
MW253.22 g/mol
LogP2.23
Rot. Bonds4

About 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride

1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride (PubChem CID 54604333) has the molecular formula C11H22Cl2N2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride
PubChem CID54604333
Molecular FormulaC11H22Cl2N2
Molecular Weight253.22 g/mol
Exact Mass252.12
IUPAC Name1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride
SMILESCC(C)=CCN1CCN(CCCl)CC1.Cl
InChIInChI=1S/C11H21ClN2.ClH/c1-11(2)3-5-13-7-9-14(6-4-12)10-8-13;/h3H,4-10H2,1-2H3;1H
InChIKeyPWXNUPAGDLHXFL-UHFFFAOYSA-N
XLogP2.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride?
The IUPAC name of 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride (CID 54604333) is 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride is CC(C)=CCN1CCN(CCCl)CC1.Cl.
What is the InChIKey of 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride?
The InChIKey is PWXNUPAGDLHXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2.ClH/c1-11(2)3-5-13-7-9-14(6-4-12)10-8-13;/h3H,4-10H2,1-2H3;1H.
What are the key properties of 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride?
1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride has a molecular weight of 253.22 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(3-methylbut-2-enyl)piperazine;hydrochloride is sourced from PubChem (CID 54604333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).