3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane

C15H21BrN2 — CID 114196631

IUPAC3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane
SMILESCc1cc(CBr)cnc1N1CC2CCCC(C2)C1
InChIInChI=1S/C15H21BrN2/c1-11-5-14(7-16)8-17-15(11)18-9-12-3-2-4-13(6-12)10-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3
InChIKeyBXKSYIMKXVNMKU-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.91
Rot. Bonds2

About 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane

3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane (PubChem CID 114196631) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane
PubChem CID114196631
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane
SMILESCc1cc(CBr)cnc1N1CC2CCCC(C2)C1
InChIInChI=1S/C15H21BrN2/c1-11-5-14(7-16)8-17-15(11)18-9-12-3-2-4-13(6-12)10-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3
InChIKeyBXKSYIMKXVNMKU-UHFFFAOYSA-N
XLogP3.91
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.91
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

5-(bromomethyl)-3-methyl-2-(3-methylpyrrolidin-1-yl)pyridine
CID 107080841
5-(bromomethyl)-2-(3-ethylpiperidin-1-yl)-3-methylpyridine
CID 107080495
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 107083279
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethyl-1-methylpiperazine
CID 107083540
5-(bromomethyl)-3-methyl-2-(3-propylpyrrolidin-1-yl)pyridine
CID 107085109
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 107084111
5-(bromomethyl)-2-(2,4-dimethylpyrrolidin-1-yl)-3-methylpyridine
CID 107085319
5-(bromomethyl)-2-(2,3-dimethylpiperidin-1-yl)-3-methylpyridine
CID 107082704
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
CID 107082975
5-(bromomethyl)-3-methyl-2-(2-methylpiperidin-1-yl)pyridine
CID 107078920
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
CID 107080311
[2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-3-pyridinyl]methanol
CID 114196715

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane (CID 114196631) is 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane is Cc1cc(CBr)cnc1N1CC2CCCC(C2)C1.
What is the InChIKey of 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane?
The InChIKey is BXKSYIMKXVNMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-11-5-14(7-16)8-17-15(11)18-9-12-3-2-4-13(6-12)10-18/h5,8,12-13H,2-4,6-7,9-10H2,1H3.
What are the key properties of 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane?
3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane has a molecular weight of 309.25 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-3-methyl-2-pyridinyl]-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 114196631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).