2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine

C14H21BrN2O — CID 102961198

IUPAC2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine
SMILESCCCOc1cccnc1N1CCC(C)C(Br)C1
InChIInChI=1S/C14H21BrN2O/c1-3-9-18-13-5-4-7-16-14(13)17-8-6-11(2)12(15)10-17/h4-5,7,11-12H,3,6,8-10H2,1-2H3
InChIKeyJHGGIMBYHQEVFP-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.48
Rot. Bonds4

About 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine

2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine (PubChem CID 102961198) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine.

Molecular Properties

Compound Name2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine
PubChem CID102961198
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine
SMILESCCCOc1cccnc1N1CCC(C)C(Br)C1
InChIInChI=1S/C14H21BrN2O/c1-3-9-18-13-5-4-7-16-14(13)17-8-6-11(2)12(15)10-17/h4-5,7,11-12H,3,6,8-10H2,1-2H3
InChIKeyJHGGIMBYHQEVFP-UHFFFAOYSA-N
XLogP3.48
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.48
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

(3S)-1-(3-propoxy-2-pyridinyl)pyrrolidin-3-ol
CID 104892838
2-(3-bromo-4-methylpiperidin-1-yl)pyrimidine
CID 102961086
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
(3S)-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-ol
CID 104892918
[1-(3-propoxy-2-pyridinyl)pyrrolidin-2-yl]methanamine
CID 113371134
1-(3-bromo-4-methylpiperidin-1-yl)-4-methylphthalazine
CID 102961043
3-methoxy-2-(4-methylpiperidin-1-yl)pyridine
CID 155975394
3-(3-bromo-4-methylpiperidin-1-yl)-2,5-dimethylpyrazine
CID 102961228
1-[1-(3-ethoxy-2-pyridinyl)piperidin-4-yl]ethanamine
CID 113370657
4-(3-bromo-4-methylpiperidin-1-yl)thieno[3,2-c]pyridine
CID 102961165
3-bromo-2-(3-chloro-4-methylpiperidin-1-yl)pyridine
CID 102960861
3-bromo-1-(1-ethylimidazol-2-yl)-4-methylpiperidine
CID 102961110

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine?
The IUPAC name of 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine (CID 102961198) is 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine.
What is the SMILES notation for 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine?
The canonical SMILES for 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine is CCCOc1cccnc1N1CCC(C)C(Br)C1.
What is the InChIKey of 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine?
The InChIKey is JHGGIMBYHQEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-3-9-18-13-5-4-7-16-14(13)17-8-6-11(2)12(15)10-17/h4-5,7,11-12H,3,6,8-10H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine?
2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine has a molecular weight of 313.24 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylpiperidin-1-yl)-3-propoxypyridine is sourced from PubChem (CID 102961198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).