2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol

C17H26ClNO — CID 82980108

IUPAC2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H26ClNO/c1-12(15-11-14(18)5-6-16(15)20)19-9-7-13(8-10-19)17(2,3)4/h5-6,11-13,20H,7-10H2,1-4H3
InChIKeyVFHOJYAEOOJYPL-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.86
Rot. Bonds2

About 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol

2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol (PubChem CID 82980108) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
PubChem CID82980108
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol
SMILESCC(c1cc(Cl)ccc1O)N1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H26ClNO/c1-12(15-11-14(18)5-6-16(15)20)19-9-7-13(8-10-19)17(2,3)4/h5-6,11-13,20H,7-10H2,1-4H3
InChIKeyVFHOJYAEOOJYPL-UHFFFAOYSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol?
The IUPAC name of 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol (CID 82980108) is 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol.
What is the SMILES notation for 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol?
The canonical SMILES for 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol is CC(c1cc(Cl)ccc1O)N1CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol?
The InChIKey is VFHOJYAEOOJYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-12(15-11-14(18)5-6-16(15)20)19-9-7-13(8-10-19)17(2,3)4/h5-6,11-13,20H,7-10H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol?
2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol has a molecular weight of 295.85 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylpiperidin-1-yl)ethyl]-4-chlorophenol is sourced from PubChem (CID 82980108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).