3-(4-chlorophenyl)-1-pent-4-ynylazetidine

C14H16ClN — CID 146923571

IUPAC3-(4-chlorophenyl)-1-pent-4-ynylazetidine
SMILESC#CCCCN1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClN/c1-2-3-4-9-16-10-13(11-16)12-5-7-14(15)8-6-12/h1,5-8,13H,3-4,9-11H2
InChIKeyADQQEVUOQLRNFE-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-chlorophenyl)-1-pent-4-ynylazetidine

3-(4-chlorophenyl)-1-pent-4-ynylazetidine (PubChem CID 146923571) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-pent-4-ynylazetidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-pent-4-ynylazetidine
PubChem CID146923571
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name3-(4-chlorophenyl)-1-pent-4-ynylazetidine
SMILESC#CCCCN1CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClN/c1-2-3-4-9-16-10-13(11-16)12-5-7-14(15)8-6-12/h1,5-8,13H,3-4,9-11H2
InChIKeyADQQEVUOQLRNFE-UHFFFAOYSA-N
XLogP3.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-pent-4-ynylazetidine?
The IUPAC name of 3-(4-chlorophenyl)-1-pent-4-ynylazetidine (CID 146923571) is 3-(4-chlorophenyl)-1-pent-4-ynylazetidine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-pent-4-ynylazetidine?
The canonical SMILES for 3-(4-chlorophenyl)-1-pent-4-ynylazetidine is C#CCCCN1CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-pent-4-ynylazetidine?
The InChIKey is ADQQEVUOQLRNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c1-2-3-4-9-16-10-13(11-16)12-5-7-14(15)8-6-12/h1,5-8,13H,3-4,9-11H2.
What are the key properties of 3-(4-chlorophenyl)-1-pent-4-ynylazetidine?
3-(4-chlorophenyl)-1-pent-4-ynylazetidine has a molecular weight of 233.74 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-pent-4-ynylazetidine is sourced from PubChem (CID 146923571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).