1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine

C14H21ClN2 — CID 4741820

IUPAC1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCl)CC2)c(C)c1
InChIInChI=1S/C14H21ClN2/c1-12-3-4-14(13(2)11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,5-10H2,1-2H3
InChIKeyIUXWOSMJXNLQQO-UHFFFAOYSA-N
MW252.79 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine

1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine (PubChem CID 4741820) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine
PubChem CID4741820
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine
SMILESCc1ccc(N2CCN(CCCl)CC2)c(C)c1
InChIInChI=1S/C14H21ClN2/c1-12-3-4-14(13(2)11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,5-10H2,1-2H3
InChIKeyIUXWOSMJXNLQQO-UHFFFAOYSA-N
XLogP2.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine (CID 4741820) is 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine is Cc1ccc(N2CCN(CCCl)CC2)c(C)c1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine?
The InChIKey is IUXWOSMJXNLQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-12-3-4-14(13(2)11-12)17-9-7-16(6-5-15)8-10-17/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine?
1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine has a molecular weight of 252.79 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine is sourced from PubChem (CID 4741820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).