2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline

C16H20ClN3 — CID 63386827

IUPAC2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
SMILESClCCN1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C16H20ClN3/c17-7-8-19-9-11-20(12-10-19)13-15-6-5-14-3-1-2-4-16(14)18-15/h1-6H,7-13H2
InChIKeyDNBDWVNFCSZMDK-UHFFFAOYSA-N
MW289.81 g/mol
LogP2.59
Rot. Bonds4

About 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline

2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline (PubChem CID 63386827) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
PubChem CID63386827
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
SMILESClCCN1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C16H20ClN3/c17-7-8-19-9-11-20(12-10-19)13-15-6-5-14-3-1-2-4-16(14)18-15/h1-6H,7-13H2
InChIKeyDNBDWVNFCSZMDK-UHFFFAOYSA-N
XLogP2.59
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline (CID 63386827) is 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline is ClCCN1CCN(Cc2ccc3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is DNBDWVNFCSZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c17-7-8-19-9-11-20(12-10-19)13-15-6-5-14-3-1-2-4-16(14)18-15/h1-6H,7-13H2.
What are the key properties of 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline?
2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline has a molecular weight of 289.81 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 63386827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).