2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline

C17H21BrN2 — CID 106838403

IUPAC2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline
SMILESCC(Br)C1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C17H21BrN2/c1-13(18)14-8-10-20(11-9-14)12-16-7-6-15-4-2-3-5-17(15)19-16/h2-7,13-14H,8-12H2,1H3
InChIKeyXFKCOSMYVVWZOD-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.23
Rot. Bonds3

About 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline

2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline (PubChem CID 106838403) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline
PubChem CID106838403
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline
SMILESCC(Br)C1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C17H21BrN2/c1-13(18)14-8-10-20(11-9-14)12-16-7-6-15-4-2-3-5-17(15)19-16/h2-7,13-14H,8-12H2,1H3
InChIKeyXFKCOSMYVVWZOD-UHFFFAOYSA-N
XLogP4.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-cyclopropyl-2-hydroxy-2-[1-(quinolin-2-ylmethyl)piperidin-4-yl]acetamide
CID 129489272
3-ethyl-1-(quinolin-2-ylmethyl)piperidin-4-ol
CID 114511029
(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-amine
CID 68962287
N-methyl-1-[1-(quinolin-2-ylmethyl)piperidin-3-yl]ethanamine
CID 63852699
2-[(3-propan-2-yl-1,4-diazepan-1-yl)methyl]quinoline
CID 64858401
2-[[4-(4-ethylpyrazolidin-3-yl)piperidin-1-yl]methyl]quinoline
CID 78083577
3,3-dimethyl-1-(quinolin-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 120774118
4-(1-bromoethyl)-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 106838232
2-[[4-(2-chloroethyl)piperazin-1-yl]methyl]quinoline
CID 63386827
2-[[(3R)-3-methylpiperazin-1-yl]methyl]quinoline
CID 113345872
1-(quinolin-2-ylmethyl)azetidin-3-amine
CID 63760715
2-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]quinoline
CID 66201727

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline?
The IUPAC name of 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline (CID 106838403) is 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline is CC(Br)C1CCN(Cc2ccc3ccccc3n2)CC1.
What is the InChIKey of 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline?
The InChIKey is XFKCOSMYVVWZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-13(18)14-8-10-20(11-9-14)12-16-7-6-15-4-2-3-5-17(15)19-16/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline?
2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline has a molecular weight of 333.27 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-bromoethyl)piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 106838403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).