1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine

C16H20ClN — CID 10682872

IUPAC1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
SMILESC#CCCN1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN/c1-2-3-10-18-11-8-15(9-12-18)13-14-4-6-16(17)7-5-14/h1,4-7,15H,3,8-13H2
InChIKeyCZBDUSALKFUNTF-UHFFFAOYSA-N
MW261.80 g/mol
LogP3.62
Rot. Bonds4

About 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine

1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine (PubChem CID 10682872) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
PubChem CID10682872
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
SMILESC#CCCN1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN/c1-2-3-10-18-11-8-15(9-12-18)13-14-4-6-16(17)7-5-14/h1,4-7,15H,3,8-13H2
InChIKeyCZBDUSALKFUNTF-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

4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
3-[(4-chlorophenyl)methyl]-1-methylpyrrolidine
CID 70566660
4-[(1-prop-2-ynylpiperidin-4-yl)methyl]phenol
CID 10609465
1-but-3-ynyl-4-(pyrrolidin-1-ylmethyl)piperidine
CID 63656638
2-[4-[(4-bromophenyl)methyl]piperidin-1-yl]ethanamine
CID 116926572
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
5-(2-chlorophenyl)-2-[[4-[(4-chlorophenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazole
CID 110170884
2-[(1-but-3-ynylpiperidin-4-yl)methoxy]-N-[[1-[(4-chlorophenyl)methyl]-6-fluoroindol-4-yl]methyl]ethanamine
CID 176845353
cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentan-1-amine
CID 23587488
4-[(4-chlorophenyl)methyl]-1-(1-methylsulfanylethyl)piperidine
CID 126759959
3-(2-chloroethyl)-1-[(4-chlorophenyl)methyl]pyrrolidine
CID 114800668

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine?
The IUPAC name of 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine (CID 10682872) is 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine.
What is the SMILES notation for 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine?
The canonical SMILES for 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine is C#CCCN1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine?
The InChIKey is CZBDUSALKFUNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-2-3-10-18-11-8-15(9-12-18)13-14-4-6-16(17)7-5-14/h1,4-7,15H,3,8-13H2.
What are the key properties of 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine?
1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine 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 1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine is sourced from PubChem (CID 10682872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).