4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine

C13H18BrClN2 — CID 106838415

IUPAC4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
SMILESCC(Br)C1CCN(Cc2ccncc2Cl)CC1
InChIInChI=1S/C13H18BrClN2/c1-10(14)11-3-6-17(7-4-11)9-12-2-5-16-8-13(12)15/h2,5,8,10-11H,3-4,6-7,9H2,1H3
InChIKeyHLPPIKNXBVWVRJ-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.73
Rot. Bonds3

About 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine

4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine (PubChem CID 106838415) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
PubChem CID106838415
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
SMILESCC(Br)C1CCN(Cc2ccncc2Cl)CC1
InChIInChI=1S/C13H18BrClN2/c1-10(14)11-3-6-17(7-4-11)9-12-2-5-16-8-13(12)15/h2,5,8,10-11H,3-4,6-7,9H2,1H3
InChIKeyHLPPIKNXBVWVRJ-UHFFFAOYSA-N
XLogP3.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.73
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

(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
3-chloro-4-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
CID 114682329
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
CID 79608115
[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]methanesulfonamide
CID 71906954
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]oxy-5-methylpyrimidine
CID 136551054
5-[[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138382589
1-[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80553973
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-1-cyclopentylethanamine
CID 81394526
8-[(3-chloro-4-pyridinyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 71683220
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914421
3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
CID 106838460

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The IUPAC name of 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine (CID 106838415) is 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine.
What is the SMILES notation for 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The canonical SMILES for 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine is CC(Br)C1CCN(Cc2ccncc2Cl)CC1.
What is the InChIKey of 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
The InChIKey is HLPPIKNXBVWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-10(14)11-3-6-17(7-4-11)9-12-2-5-16-8-13(12)15/h2,5,8,10-11H,3-4,6-7,9H2,1H3.
What are the key properties of 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine?
4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine has a molecular weight of 317.66 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine is sourced from PubChem (CID 106838415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).