5-[(4-butylphenoxy)methyl]-2-chloropyridine

C16H18ClNO — CID 113322669

IUPAC5-[(4-butylphenoxy)methyl]-2-chloropyridine
SMILESCCCCc1ccc(OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-4-13-5-8-15(9-6-13)19-12-14-7-10-16(17)18-11-14/h5-11H,2-4,12H2,1H3
InChIKeyLJXXKQLNZUDDIA-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.66
Rot. Bonds6

About 5-[(4-butylphenoxy)methyl]-2-chloropyridine

5-[(4-butylphenoxy)methyl]-2-chloropyridine (PubChem CID 113322669) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-[(4-butylphenoxy)methyl]-2-chloropyridine.

Molecular Properties

Compound Name5-[(4-butylphenoxy)methyl]-2-chloropyridine
PubChem CID113322669
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name5-[(4-butylphenoxy)methyl]-2-chloropyridine
SMILESCCCCc1ccc(OCc2ccc(Cl)nc2)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-4-13-5-8-15(9-6-13)19-12-14-7-10-16(17)18-11-14/h5-11H,2-4,12H2,1H3
InChIKeyLJXXKQLNZUDDIA-UHFFFAOYSA-N
XLogP4.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-2-chloropyridine
CID 28537518
4-[(6-chloro-3-pyridinyl)methoxy]aniline
CID 20537895
4-[(4-butylphenoxy)methyl]aniline
CID 115492301
2-chloro-5-(heptoxymethyl)pyridine
CID 43128041
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
N-ethyl-5-[(4-propylphenoxy)methyl]pyridin-2-amine
CID 62548057

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butylphenoxy)methyl]-2-chloropyridine?
The IUPAC name of 5-[(4-butylphenoxy)methyl]-2-chloropyridine (CID 113322669) is 5-[(4-butylphenoxy)methyl]-2-chloropyridine.
What is the SMILES notation for 5-[(4-butylphenoxy)methyl]-2-chloropyridine?
The canonical SMILES for 5-[(4-butylphenoxy)methyl]-2-chloropyridine is CCCCc1ccc(OCc2ccc(Cl)nc2)cc1.
What is the InChIKey of 5-[(4-butylphenoxy)methyl]-2-chloropyridine?
The InChIKey is LJXXKQLNZUDDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-3-4-13-5-8-15(9-6-13)19-12-14-7-10-16(17)18-11-14/h5-11H,2-4,12H2,1H3.
What are the key properties of 5-[(4-butylphenoxy)methyl]-2-chloropyridine?
5-[(4-butylphenoxy)methyl]-2-chloropyridine has a molecular weight of 275.78 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butylphenoxy)methyl]-2-chloropyridine is sourced from PubChem (CID 113322669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).