4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline

C16H20ClN3 — CID 63392682

IUPAC4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(CCCl)CC2)c2ccccc2n1
InChIInChI=1S/C16H20ClN3/c1-13-12-16(14-4-2-3-5-15(14)18-13)20-10-8-19(7-6-17)9-11-20/h2-5,12H,6-11H2,1H3
InChIKeyWDVWRTJUVGDNQT-UHFFFAOYSA-N
MW289.81 g/mol
LogP2.90
Rot. Bonds3

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

4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline (PubChem CID 63392682) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline
PubChem CID63392682
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(CCCl)CC2)c2ccccc2n1
InChIInChI=1S/C16H20ClN3/c1-13-12-16(14-4-2-3-5-15(14)18-13)20-10-8-19(7-6-17)9-11-20/h2-5,12H,6-11H2,1H3
InChIKeyWDVWRTJUVGDNQT-UHFFFAOYSA-N
XLogP2.90
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 52.90
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 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline (CID 63392682) is 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline is Cc1cc(N2CCN(CCCl)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline?
The InChIKey is WDVWRTJUVGDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-13-12-16(14-4-2-3-5-15(14)18-13)20-10-8-19(7-6-17)9-11-20/h2-5,12H,6-11H2,1H3.
What are the key properties of 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline?
4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline has a molecular weight of 289.81 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 63392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).