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

C18H24ClNO — CID 107913150

IUPAC2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
SMILESCN1CCCCC1CCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C18H24ClNO/c1-20-14-5-3-7-17(20)12-15-21-18-10-8-16(9-11-18)6-2-4-13-19/h8-11,17H,3-5,7,12-15H2,1H3
InChIKeyMZVDSDXSYUFABM-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.92
Rot. Bonds5

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

2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine (PubChem CID 107913150) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
PubChem CID107913150
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
SMILESCN1CCCCC1CCOc1ccc(C#CCCCl)cc1
InChIInChI=1S/C18H24ClNO/c1-20-14-5-3-7-17(20)12-15-21-18-10-8-16(9-11-18)6-2-4-13-19/h8-11,17H,3-5,7,12-15H2,1H3
InChIKeyMZVDSDXSYUFABM-UHFFFAOYSA-N
XLogP3.92
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.92
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

3-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913129
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
2-[2-(4-cyclohexyloxyphenoxy)ethyl]-1-methylpyrrolidine
CID 54248259
[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 61102124
3-[2-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 107913167
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177
4-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]butan-2-ol
CID 107912801
[4-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
3-chloro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzonitrile
CID 103603446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine?
The IUPAC name of 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine (CID 107913150) is 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine.
What is the SMILES notation for 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine?
The canonical SMILES for 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine is CN1CCCCC1CCOc1ccc(C#CCCCl)cc1.
What is the InChIKey of 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine?
The InChIKey is MZVDSDXSYUFABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-20-14-5-3-7-17(20)12-15-21-18-10-8-16(9-11-18)6-2-4-13-19/h8-11,17H,3-5,7,12-15H2,1H3.
What are the key properties of 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine?
2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine has a molecular weight of 305.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine is sourced from PubChem (CID 107913150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).