(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone

C13H17BrN2O — CID 80661867

IUPAC(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Br)CC2)c(C)n1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(10(2)15-9)13(17)16-7-5-11(14)6-8-16/h3-4,11H,5-8H2,1-2H3
InChIKeyWNOPHBQTSICUPB-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.70
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone

(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone (PubChem CID 80661867) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
PubChem CID80661867
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(Br)CC2)c(C)n1
InChIInChI=1S/C13H17BrN2O/c1-9-3-4-12(10(2)15-9)13(17)16-7-5-11(14)6-8-16/h3-4,11H,5-8H2,1-2H3
InChIKeyWNOPHBQTSICUPB-UHFFFAOYSA-N
XLogP2.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.70
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

(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80677896
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
(2,6-dimethyl-3-pyridinyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466183
(2,6-dimethyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71933483
(4-chloro-3-methylpiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 114683136
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 119624589
(2,6-dimethyl-3-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61060522
(2,6-dimethyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 61060891
(2,6-dimethyl-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 128939743
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone (CID 80661867) is (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCC(Br)CC2)c(C)n1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is WNOPHBQTSICUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-3-4-12(10(2)15-9)13(17)16-7-5-11(14)6-8-16/h3-4,11H,5-8H2,1-2H3.
What are the key properties of (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone?
(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 80661867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).