1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol

C14H16ClNO — CID 111825435

IUPAC1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol
SMILESOC1CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H16ClNO/c15-13-5-3-12(4-6-13)2-1-9-16-10-7-14(17)8-11-16/h3-6,14,17H,7-11H2
InChIKeyPQQFZXJHBAQJGW-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.15
Rot. Bonds1

About 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol

1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol (PubChem CID 111825435) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol
PubChem CID111825435
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol
SMILESOC1CCN(CC#Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H16ClNO/c15-13-5-3-12(4-6-13)2-1-9-16-10-7-14(17)8-11-16/h3-6,14,17H,7-11H2
InChIKeyPQQFZXJHBAQJGW-UHFFFAOYSA-N
XLogP2.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol?
The IUPAC name of 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol (CID 111825435) is 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol?
The canonical SMILES for 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol is OC1CCN(CC#Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol?
The InChIKey is PQQFZXJHBAQJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-5-3-12(4-6-13)2-1-9-16-10-7-14(17)8-11-16/h3-6,14,17H,7-11H2.
What are the key properties of 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol?
1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol has a molecular weight of 249.74 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-ol is sourced from PubChem (CID 111825435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).