3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline

C17H21BrN2 — CID 107082936

IUPAC3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline
SMILESCC1(C)CCN(c2nc3ccccc3cc2CBr)CC1
InChIInChI=1S/C17H21BrN2/c1-17(2)7-9-20(10-8-17)16-14(12-18)11-13-5-3-4-6-15(13)19-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyMHPHIRQEZVMSRJ-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.76
Rot. Bonds2

About 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline

3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline (PubChem CID 107082936) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline
PubChem CID107082936
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline
SMILESCC1(C)CCN(c2nc3ccccc3cc2CBr)CC1
InChIInChI=1S/C17H21BrN2/c1-17(2)7-9-20(10-8-17)16-14(12-18)11-13-5-3-4-6-15(13)19-16/h3-6,11H,7-10,12H2,1-2H3
InChIKeyMHPHIRQEZVMSRJ-UHFFFAOYSA-N
XLogP4.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.76
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 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline?
The IUPAC name of 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline (CID 107082936) is 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline.
What is the SMILES notation for 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline?
The canonical SMILES for 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline is CC1(C)CCN(c2nc3ccccc3cc2CBr)CC1.
What is the InChIKey of 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline?
The InChIKey is MHPHIRQEZVMSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-17(2)7-9-20(10-8-17)16-14(12-18)11-13-5-3-4-6-15(13)19-16/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline?
3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline has a molecular weight of 333.27 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline is sourced from PubChem (CID 107082936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).