5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine

C12H16BrClN2 — CID 79718248

IUPAC5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine
SMILESCc1cc(Br)cnc1N1CCC(CCl)CC1
InChIInChI=1S/C12H16BrClN2/c1-9-6-11(13)8-15-12(9)16-4-2-10(7-14)3-5-16/h6,8,10H,2-5,7H2,1H3
InChIKeyXMYXGIJBPRAEQN-UHFFFAOYSA-N
MW303.63 g/mol
LogP3.61
Rot. Bonds2

About 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine

5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine (PubChem CID 79718248) has the molecular formula C12H16BrClN2 and a molecular weight of 303.63 g/mol. Its IUPAC name is 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine.

Molecular Properties

Compound Name5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine
PubChem CID79718248
Molecular FormulaC12H16BrClN2
Molecular Weight303.63 g/mol
Exact Mass302.02
IUPAC Name5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine
SMILESCc1cc(Br)cnc1N1CCC(CCl)CC1
InChIInChI=1S/C12H16BrClN2/c1-9-6-11(13)8-15-12(9)16-4-2-10(7-14)3-5-16/h6,8,10H,2-5,7H2,1H3
InChIKeyXMYXGIJBPRAEQN-UHFFFAOYSA-N
XLogP3.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 53.61
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 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine?
The IUPAC name of 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine (CID 79718248) is 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine.
What is the SMILES notation for 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine?
The canonical SMILES for 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine is Cc1cc(Br)cnc1N1CCC(CCl)CC1.
What is the InChIKey of 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine?
The InChIKey is XMYXGIJBPRAEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2/c1-9-6-11(13)8-15-12(9)16-4-2-10(7-14)3-5-16/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine?
5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine has a molecular weight of 303.63 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine is sourced from PubChem (CID 79718248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).