1-(4-chlorobut-2-enyl)-3-propoxypiperidine

C12H22ClNO — CID 77051349

IUPAC1-(4-chlorobut-2-enyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC=CCCl)C1
InChIInChI=1S/C12H22ClNO/c1-2-10-15-12-6-5-9-14(11-12)8-4-3-7-13/h3-4,12H,2,5-11H2,1H3
InChIKeyHPAMQSSBBIMVDV-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.67
Rot. Bonds6

About 1-(4-chlorobut-2-enyl)-3-propoxypiperidine

1-(4-chlorobut-2-enyl)-3-propoxypiperidine (PubChem CID 77051349) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-3-propoxypiperidine.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-3-propoxypiperidine
PubChem CID77051349
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name1-(4-chlorobut-2-enyl)-3-propoxypiperidine
SMILESCCCOC1CCCN(CC=CCCl)C1
InChIInChI=1S/C12H22ClNO/c1-2-10-15-12-6-5-9-14(11-12)8-4-3-7-13/h3-4,12H,2,5-11H2,1H3
InChIKeyHPAMQSSBBIMVDV-UHFFFAOYSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-3-propoxypiperidine?
The IUPAC name of 1-(4-chlorobut-2-enyl)-3-propoxypiperidine (CID 77051349) is 1-(4-chlorobut-2-enyl)-3-propoxypiperidine.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-3-propoxypiperidine?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-3-propoxypiperidine is CCCOC1CCCN(CC=CCCl)C1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-3-propoxypiperidine?
The InChIKey is HPAMQSSBBIMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-2-10-15-12-6-5-9-14(11-12)8-4-3-7-13/h3-4,12H,2,5-11H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-3-propoxypiperidine?
1-(4-chlorobut-2-enyl)-3-propoxypiperidine has a molecular weight of 231.77 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-3-propoxypiperidine is sourced from PubChem (CID 77051349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).