1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine

C17H22ClNO2 — CID 104706668

IUPAC1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
SMILESCOc1ccc(OCCN2CCCCC2)c(C#CCCl)c1
InChIInChI=1S/C17H22ClNO2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13H2,1H3
InChIKeyCNAXUGZATSWAGV-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine

1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine (PubChem CID 104706668) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
PubChem CID104706668
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
SMILESCOc1ccc(OCCN2CCCCC2)c(C#CCCl)c1
InChIInChI=1S/C17H22ClNO2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13H2,1H3
InChIKeyCNAXUGZATSWAGV-UHFFFAOYSA-N
XLogP3.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
CID 60801318
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
1-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]propan-2-amine
CID 60905233
2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455497
[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60879649
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1-[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60878143
1-[6-(2-chloro-4-methoxyphenoxy)hexyl]pyrrolidine
CID 18921937
4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine (CID 104706668) is 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine is COc1ccc(OCCN2CCCCC2)c(C#CCCl)c1.
What is the InChIKey of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine?
The InChIKey is CNAXUGZATSWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-20-16-7-8-17(15(14-16)6-5-9-18)21-13-12-19-10-3-2-4-11-19/h7-8,14H,2-4,9-13H2,1H3.
What are the key properties of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine?
1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine has a molecular weight of 307.82 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine is sourced from PubChem (CID 104706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).