3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline

C18H23BrN2 — CID 107085362

IUPAC3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline
SMILESCC1CC(C)C(C)N(c2nc3ccccc3cc2CBr)C1
InChIInChI=1S/C18H23BrN2/c1-12-8-13(2)14(3)21(11-12)18-16(10-19)9-15-6-4-5-7-17(15)20-18/h4-7,9,12-14H,8,10-11H2,1-3H3
InChIKeyXFOJMRISPQZNAK-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.00
Rot. Bonds2

About 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline

3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline (PubChem CID 107085362) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline
PubChem CID107085362
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline
SMILESCC1CC(C)C(C)N(c2nc3ccccc3cc2CBr)C1
InChIInChI=1S/C18H23BrN2/c1-12-8-13(2)14(3)21(11-12)18-16(10-19)9-15-6-4-5-7-17(15)20-18/h4-7,9,12-14H,8,10-11H2,1-3H3
InChIKeyXFOJMRISPQZNAK-UHFFFAOYSA-N
XLogP5.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.00
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

4-[3-(bromomethyl)quinolin-2-yl]-2,3-dimethylthiomorpholine
CID 107085236
3-(bromomethyl)-2-(2-propan-2-ylpyrrolidin-1-yl)quinoline
CID 107084254
3-(bromomethyl)-2-(2-ethylpiperidin-1-yl)quinoline
CID 107079898
[1-(2,3,5-trimethylpiperidin-1-yl)isoquinolin-3-yl]methanol
CID 114594753
1-[3-(bromomethyl)quinolin-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 107083281
2-(azocan-1-yl)-3-(bromomethyl)quinoline
CID 107079697
1-[2-(3,5-dimethylpiperidin-1-yl)quinolin-3-yl]-N-methylmethanamine
CID 43281052
3-(bromomethyl)-2-(4,4-dimethylpiperidin-1-yl)quinoline
CID 107082936
[4-(2,3,5-trimethylpiperidin-1-yl)quinazolin-2-yl]hydrazine
CID 114597968
2-bromo-6-(2,3,5-trimethylpiperidin-1-yl)pyridine
CID 114594537
3-(bromomethyl)-N-methyl-N-(3-methylcyclohexyl)quinolin-2-amine
CID 107081479
2-(2,3,5-trimethylpiperidin-1-yl)pyridin-3-amine
CID 114591996

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline?
The IUPAC name of 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline (CID 107085362) is 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline.
What is the SMILES notation for 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline?
The canonical SMILES for 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline is CC1CC(C)C(C)N(c2nc3ccccc3cc2CBr)C1.
What is the InChIKey of 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline?
The InChIKey is XFOJMRISPQZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-12-8-13(2)14(3)21(11-12)18-16(10-19)9-15-6-4-5-7-17(15)20-18/h4-7,9,12-14H,8,10-11H2,1-3H3.
What are the key properties of 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline?
3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline has a molecular weight of 347.30 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(2,3,5-trimethylpiperidin-1-yl)quinoline is sourced from PubChem (CID 107085362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).