3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride

C15H19ClN2O — CID 13076451

IUPAC3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
SMILESC=CCN1CCC(c2noc3ccccc23)CC1.Cl
InChIInChI=1S/C15H18N2O.ClH/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15;/h2-6,12H,1,7-11H2;1H
InChIKeyXJLHPZCWMVWAQR-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.62
Rot. Bonds3

About 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride

3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride (PubChem CID 13076451) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
PubChem CID13076451
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride
SMILESC=CCN1CCC(c2noc3ccccc23)CC1.Cl
InChIInChI=1S/C15H18N2O.ClH/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15;/h2-6,12H,1,7-11H2;1H
InChIKeyXJLHPZCWMVWAQR-UHFFFAOYSA-N
XLogP3.62
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride (CID 13076451) is 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride is C=CCN1CCC(c2noc3ccccc23)CC1.Cl.
What is the InChIKey of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride?
The InChIKey is XJLHPZCWMVWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.ClH/c1-2-9-17-10-7-12(8-11-17)15-13-5-3-4-6-14(13)18-16-15;/h2-6,12H,1,7-11H2;1H.
What are the key properties of 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride?
3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-enylpiperidin-4-yl)-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 13076451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).