2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol

C17H27NO2 — CID 107711919

IUPAC2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol
SMILESCCC1(CC)CCN(C(C)c2c(O)cccc2O)CC1
InChIInChI=1S/C17H27NO2/c1-4-17(5-2)9-11-18(12-10-17)13(3)16-14(19)7-6-8-15(16)20/h6-8,13,19-20H,4-5,9-12H2,1-3H3
InChIKeyCAMNULVOGZNWDO-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.06
Rot. Bonds4

About 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol

2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol (PubChem CID 107711919) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol
PubChem CID107711919
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol
SMILESCCC1(CC)CCN(C(C)c2c(O)cccc2O)CC1
InChIInChI=1S/C17H27NO2/c1-4-17(5-2)9-11-18(12-10-17)13(3)16-14(19)7-6-8-15(16)20/h6-8,13,19-20H,4-5,9-12H2,1-3H3
InChIKeyCAMNULVOGZNWDO-UHFFFAOYSA-N
XLogP4.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol (CID 107711919) is 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol is CCC1(CC)CCN(C(C)c2c(O)cccc2O)CC1.
What is the InChIKey of 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol?
The InChIKey is CAMNULVOGZNWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-17(5-2)9-11-18(12-10-17)13(3)16-14(19)7-6-8-15(16)20/h6-8,13,19-20H,4-5,9-12H2,1-3H3.
What are the key properties of 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol?
2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol has a molecular weight of 277.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-diethylpiperidin-1-yl)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).