3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine

C17H16ClNO — CID 63262801

IUPAC3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
SMILESClCCC#Cc1ccccc1OCCc1cccnc1
InChIInChI=1S/C17H16ClNO/c18-11-4-3-8-16-7-1-2-9-17(16)20-13-10-15-6-5-12-19-14-15/h1-2,5-7,9,12,14H,4,10-11,13H2
InChIKeyAKOHWJYXJXMJKI-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine

3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine (PubChem CID 63262801) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine.

Molecular Properties

Compound Name3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
PubChem CID63262801
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine
SMILESClCCC#Cc1ccccc1OCCc1cccnc1
InChIInChI=1S/C17H16ClNO/c18-11-4-3-8-16-7-1-2-9-17(16)20-13-10-15-6-5-12-19-14-15/h1-2,5-7,9,12,14H,4,10-11,13H2
InChIKeyAKOHWJYXJXMJKI-UHFFFAOYSA-N
XLogP3.68
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.68
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

4-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]pyridine
CID 60891129
2-chloro-3-(2-pyridin-3-ylethoxy)pyridine
CID 65102137
3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
CID 114675498
3-[2-(2-pyridin-4-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60890550
1-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493698
4-chloro-2-(2-pyridin-3-ylethoxy)aniline
CID 63264708
3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104707028
1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 60802070
3-[2-[4-bromo-2-(chloromethyl)phenoxy]ethyl]pyridine
CID 55167870
1-[2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 63264533
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine?
The IUPAC name of 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine (CID 63262801) is 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine.
What is the SMILES notation for 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine?
The canonical SMILES for 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine is ClCCC#Cc1ccccc1OCCc1cccnc1.
What is the InChIKey of 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine?
The InChIKey is AKOHWJYXJXMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-11-4-3-8-16-7-1-2-9-17(16)20-13-10-15-6-5-12-19-14-15/h1-2,5-7,9,12,14H,4,10-11,13H2.
What are the key properties of 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine?
3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine has a molecular weight of 285.77 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorobut-1-ynyl)phenoxy]ethyl]pyridine is sourced from PubChem (CID 63262801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).