3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine

C14H18ClNO — CID 107885395

IUPAC3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
SMILESCCCC(C)Oc1cncc(C#CCCCl)c1
InChIInChI=1S/C14H18ClNO/c1-3-6-12(2)17-14-9-13(10-16-11-14)7-4-5-8-15/h9-12H,3,5-6,8H2,1-2H3
InChIKeyGDIWMDIDGLMSJQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.63
Rot. Bonds5

About 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine

3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine (PubChem CID 107885395) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
PubChem CID107885395
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
SMILESCCCC(C)Oc1cncc(C#CCCCl)c1
InChIInChI=1S/C14H18ClNO/c1-3-6-12(2)17-14-9-13(10-16-11-14)7-4-5-8-15/h9-12H,3,5-6,8H2,1-2H3
InChIKeyGDIWMDIDGLMSJQ-UHFFFAOYSA-N
XLogP3.63
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779
3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
CID 80694312
1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
CID 81325984
N-methyl-3-(5-propan-2-yloxy-3-pyridinyl)prop-2-yn-1-amine
CID 114497986
3-bromo-5-(4-chlorobut-1-ynyl)pyridine
CID 170468722
5-pentan-2-yloxypyridine-3-carboxylic acid
CID 107890063
1-(4-chlorobut-1-ynyl)-3-(2-methylpentoxy)benzene
CID 63418646
3-(3-fluoro-5-pentan-2-yloxyphenyl)prop-2-yn-1-amine
CID 107885430
1-(5-ethoxy-3-pyridinyl)hex-1-yn-3-amine
CID 106225988
6-(5-ethoxy-3-pyridinyl)hex-5-yn-1-amine
CID 106208818
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine (CID 107885395) is 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine is CCCC(C)Oc1cncc(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine?
The InChIKey is GDIWMDIDGLMSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-3-6-12(2)17-14-9-13(10-16-11-14)7-4-5-8-15/h9-12H,3,5-6,8H2,1-2H3.
What are the key properties of 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine?
3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine has a molecular weight of 251.76 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine is sourced from PubChem (CID 107885395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).