4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine

C16H20ClN — CID 134366910

IUPAC4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,5-8,15H,3-4,9-13H2
InChIKeyQKMOQAGJRHTOIG-UHFFFAOYSA-N
MW261.80 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine

4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine (PubChem CID 134366910) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine
PubChem CID134366910
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine
SMILESC#CCN1CCC(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,5-8,15H,3-4,9-13H2
InChIKeyQKMOQAGJRHTOIG-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pyrrobutamine
CID 8669
Clofilium
CID 2798
1-[(2E)-4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine
CID 5284614
3-(4-Chloro-phenyl)-8-methyl-2-vinyl-8-aza-bicyclo[3.2.1]octane
CID 15679192
N-[3-(4-chlorophenyl)-4-methylpentyl]-1-methylpiperidin-4-amine
CID 17583254
(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine
CID 9837874
4-(4-Chlorophenyl)-1-propylpiperidine
CID 70686262
(RS/SR)-2-[1-(4-chlorophenyl)pentyl]piperidine
CID 16102753
(RS/SR)-2-[1-(4-chlorophenyl)hexyl]piperidine
CID 16102754
(2S,3S)-2-Butyl-3-(4-chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44335535
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-propyl-8-aza-bicyclo[3.2.1]octane
CID 44335593
(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576867

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine (CID 134366910) is 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine is C#CCN1CCC(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine?
The InChIKey is QKMOQAGJRHTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h1,5-8,15H,3-4,9-13H2.
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine?
4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine has a molecular weight of 261.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-1-prop-2-ynylpiperidine is sourced from PubChem (CID 134366910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).