2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine

C13H19BrN2O — CID 82701052

IUPAC2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine
SMILESCc1ccnc(N2CCC(OCCBr)CC2)c1
InChIInChI=1S/C13H19BrN2O/c1-11-2-6-15-13(10-11)16-7-3-12(4-8-16)17-9-5-14/h2,6,10,12H,3-5,7-9H2,1H3
InChIKeyQWQUABKOUYLZFI-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine

2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine (PubChem CID 82701052) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine.

Molecular Properties

Compound Name2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine
PubChem CID82701052
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine
SMILESCc1ccnc(N2CCC(OCCBr)CC2)c1
InChIInChI=1S/C13H19BrN2O/c1-11-2-6-15-13(10-11)16-7-3-12(4-8-16)17-9-5-14/h2,6,10,12H,3-5,7-9H2,1H3
InChIKeyQWQUABKOUYLZFI-UHFFFAOYSA-N
XLogP2.77
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine?
The IUPAC name of 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine (CID 82701052) is 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine.
What is the SMILES notation for 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine?
The canonical SMILES for 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine is Cc1ccnc(N2CCC(OCCBr)CC2)c1.
What is the InChIKey of 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine?
The InChIKey is QWQUABKOUYLZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-11-2-6-15-13(10-11)16-7-3-12(4-8-16)17-9-5-14/h2,6,10,12H,3-5,7-9H2,1H3.
What are the key properties of 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine?
2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine has a molecular weight of 299.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethoxy)piperidin-1-yl]-4-methylpyridine is sourced from PubChem (CID 82701052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).