[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone

C15H21BrN2O — CID 106839172

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(C)n1
InChIInChI=1S/C15H21BrN2O/c1-10-4-5-14(12(3)17-10)15(19)18-8-6-13(7-9-18)11(2)16/h4-5,11,13H,6-9H2,1-3H3
InChIKeyURTHFJBTCQISCA-UHFFFAOYSA-N
MW325.25 g/mol
LogP3.33
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone (PubChem CID 106839172) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
PubChem CID106839172
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(C)n1
InChIInChI=1S/C15H21BrN2O/c1-10-4-5-14(12(3)17-10)15(19)18-8-6-13(7-9-18)11(2)16/h4-5,11,13H,6-9H2,1-3H3
InChIKeyURTHFJBTCQISCA-UHFFFAOYSA-N
XLogP3.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.33
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-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80661867
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80677896
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
(2-bromo-6-methyl-3-pyridinyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 109476401
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
(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

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone (CID 106839172) is [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCC(C(C)Br)CC2)c(C)n1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is URTHFJBTCQISCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-10-4-5-14(12(3)17-10)15(19)18-8-6-13(7-9-18)11(2)16/h4-5,11,13H,6-9H2,1-3H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 106839172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).