8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline

C17H21BrN2 — CID 80671467

IUPAC8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline
SMILESBrCCC1CCCCN1Cc1cccc2cccnc12
InChIInChI=1S/C17H21BrN2/c18-10-9-16-8-1-2-12-20(16)13-15-6-3-5-14-7-4-11-19-17(14)15/h3-7,11,16H,1-2,8-10,12-13H2
InChIKeyBTXOXFILMFPTAQ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.37
Rot. Bonds4

About 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline

8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline (PubChem CID 80671467) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline
PubChem CID80671467
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline
SMILESBrCCC1CCCCN1Cc1cccc2cccnc12
InChIInChI=1S/C17H21BrN2/c18-10-9-16-8-1-2-12-20(16)13-15-6-3-5-14-7-4-11-19-17(14)15/h3-7,11,16H,1-2,8-10,12-13H2
InChIKeyBTXOXFILMFPTAQ-UHFFFAOYSA-N
XLogP4.37
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.37
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 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline?
The IUPAC name of 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline (CID 80671467) is 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline is BrCCC1CCCCN1Cc1cccc2cccnc12.
What is the InChIKey of 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline?
The InChIKey is BTXOXFILMFPTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c18-10-9-16-8-1-2-12-20(16)13-15-6-3-5-14-7-4-11-19-17(14)15/h3-7,11,16H,1-2,8-10,12-13H2.
What are the key properties of 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline?
8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline has a molecular weight of 333.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(2-bromoethyl)piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 80671467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).