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

C16H20ClNO — CID 60801318

IUPAC1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
SMILESClCC#Cc1ccccc1OCCN1CCCCC1
InChIInChI=1S/C16H20ClNO/c17-10-6-8-15-7-2-3-9-16(15)19-14-13-18-11-4-1-5-12-18/h2-3,7,9H,1,4-5,10-14H2
InChIKeyLFWBYRPEEXWSTM-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.14
Rot. Bonds4

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

1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine (PubChem CID 60801318) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
PubChem CID60801318
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
SMILESClCC#Cc1ccccc1OCCN1CCCCC1
InChIInChI=1S/C16H20ClNO/c17-10-6-8-15-7-2-3-9-16(15)19-14-13-18-11-4-1-5-12-18/h2-3,7,9H,1,4-5,10-14H2
InChIKeyLFWBYRPEEXWSTM-UHFFFAOYSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.14
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-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 82891901
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012848
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine (CID 60801318) is 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine is ClCC#Cc1ccccc1OCCN1CCCCC1.
What is the InChIKey of 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine?
The InChIKey is LFWBYRPEEXWSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-10-6-8-15-7-2-3-9-16(15)19-14-13-18-11-4-1-5-12-18/h2-3,7,9H,1,4-5,10-14H2.
What are the key properties of 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine?
1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine has a molecular weight of 277.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 60801318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).