3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine

C13H19BrN2O — CID 80676486

IUPAC3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ncccc1CN1CCC(CBr)CC1
InChIInChI=1S/C13H19BrN2O/c1-17-13-12(3-2-6-15-13)10-16-7-4-11(9-14)5-8-16/h2-3,6,11H,4-5,7-10H2,1H3
InChIKeyIHIKWQFDZFCZOK-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.70
Rot. Bonds4

About 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine

3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine (PubChem CID 80676486) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
PubChem CID80676486
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ncccc1CN1CCC(CBr)CC1
InChIInChI=1S/C13H19BrN2O/c1-17-13-12(3-2-6-15-13)10-16-7-4-11(9-14)5-8-16/h2-3,6,11H,4-5,7-10H2,1H3
InChIKeyIHIKWQFDZFCZOK-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-[[4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridine
CID 22678532
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
methyl 3-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]propanoate
CID 22678299
1-(2-bromoethyl)-4-[(2-methoxy-3-pyridinyl)methyl]-1,4-diazepane
CID 80667519
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
3-[[4-(2-chloroethoxy)piperidin-1-yl]methyl]-2-methoxypyridine
CID 82701884
2-methoxy-3-[[4-(2-thiophen-3-ylethyl)piperidin-1-yl]methyl]pyridine
CID 22678701
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976273
4-(bromomethyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168504283
N-(cyclohexylmethyl)-2-[2-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-N-methylaniline
CID 22678494

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine?
The IUPAC name of 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine (CID 80676486) is 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine.
What is the SMILES notation for 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine?
The canonical SMILES for 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine is COc1ncccc1CN1CCC(CBr)CC1.
What is the InChIKey of 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine?
The InChIKey is IHIKWQFDZFCZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-17-13-12(3-2-6-15-13)10-16-7-4-11(9-14)5-8-16/h2-3,6,11H,4-5,7-10H2,1H3.
What are the key properties of 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine?
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine has a molecular weight of 299.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine is sourced from PubChem (CID 80676486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).