3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine

C14H21BrClNO — CID 65005847

IUPAC3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine
SMILESCCCC(CBr)(CCC)COc1cncc(Cl)c1
InChIInChI=1S/C14H21BrClNO/c1-3-5-14(10-15,6-4-2)11-18-13-7-12(16)8-17-9-13/h7-9H,3-6,10-11H2,1-2H3
InChIKeySPXDKDGSTCRBKY-UHFFFAOYSA-N
MW334.69 g/mol
LogP5.10
Rot. Bonds8

About 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine

3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine (PubChem CID 65005847) has the molecular formula C14H21BrClNO and a molecular weight of 334.69 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine
PubChem CID65005847
Molecular FormulaC14H21BrClNO
Molecular Weight334.69 g/mol
Exact Mass333.05
IUPAC Name3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine
SMILESCCCC(CBr)(CCC)COc1cncc(Cl)c1
InChIInChI=1S/C14H21BrClNO/c1-3-5-14(10-15,6-4-2)11-18-13-7-12(16)8-17-9-13/h7-9H,3-6,10-11H2,1-2H3
InChIKeySPXDKDGSTCRBKY-UHFFFAOYSA-N
XLogP5.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.69
LogP ≤ 55.10
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

1-[2-(bromomethyl)-2-propylpentoxy]-3,5-dichlorobenzene
CID 65005747
4-[2-(bromomethyl)-2-propylpentoxy]-2-chloro-1-fluorobenzene
CID 65006482
1-[(5-chloro-3-pyridinyl)oxy]-3-(ethylamino)-2-methylpropan-2-ol
CID 66335510
3-chloro-5-(2-chloroethoxy)pyridine
CID 10559633
3-chloro-5-(4-chlorobutoxy)pyridine
CID 64601364
methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006433
CID 66825367
CID 66825367
3,5-dichloropyridine;ethane
CID 142010125
3-[[1-(bromomethyl)cyclobutyl]methoxy]-5-chloropyridine
CID 65007377
3-[(5-bromofuran-2-yl)methoxy]-5-chloropyridine
CID 130643811
3-[2,2-bis(bromomethyl)pentyl]-5-bromopyridine
CID 104813519
3,5-bis[(5-chloro-3-pyridinyl)oxy]pyridine
CID 102468102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine?
The IUPAC name of 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine (CID 65005847) is 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine.
What is the SMILES notation for 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine?
The canonical SMILES for 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine is CCCC(CBr)(CCC)COc1cncc(Cl)c1.
What is the InChIKey of 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine?
The InChIKey is SPXDKDGSTCRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO/c1-3-5-14(10-15,6-4-2)11-18-13-7-12(16)8-17-9-13/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine?
3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine has a molecular weight of 334.69 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-propylpentoxy]-5-chloropyridine is sourced from PubChem (CID 65005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).