2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline

C16H19BrN2 — CID 112747828

IUPAC2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline
SMILESBrCCC1CCCN1Cc1ccc2ccccc2n1
InChIInChI=1S/C16H19BrN2/c17-10-9-15-5-3-11-19(15)12-14-8-7-13-4-1-2-6-16(13)18-14/h1-2,4,6-8,15H,3,5,9-12H2
InChIKeyAHPPTUVPGMTGGT-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.98
Rot. Bonds4

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

2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline (PubChem CID 112747828) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline
PubChem CID112747828
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline
SMILESBrCCC1CCCN1Cc1ccc2ccccc2n1
InChIInChI=1S/C16H19BrN2/c17-10-9-15-5-3-11-19(15)12-14-8-7-13-4-1-2-6-16(13)18-14/h1-2,4,6-8,15H,3,5,9-12H2
InChIKeyAHPPTUVPGMTGGT-UHFFFAOYSA-N
XLogP3.98
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.98
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 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline?
The IUPAC name of 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline (CID 112747828) is 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline is BrCCC1CCCN1Cc1ccc2ccccc2n1.
What is the InChIKey of 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline?
The InChIKey is AHPPTUVPGMTGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c17-10-9-15-5-3-11-19(15)12-14-8-7-13-4-1-2-6-16(13)18-14/h1-2,4,6-8,15H,3,5,9-12H2.
What are the key properties of 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline?
2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline has a molecular weight of 319.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromoethyl)pyrrolidin-1-yl]methyl]quinoline is sourced from PubChem (CID 112747828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).