1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium

C18H30NO+ — CID 7381548

IUPAC1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C18H29NO/c1-15-14-16(18(2,3)4)8-9-17(15)20-13-12-19-10-6-5-7-11-19/h8-9,14H,5-7,10-13H2,1-4H3/p+1
InChIKeyUWGQPONXFHNTNB-UHFFFAOYSA-O
MW276.44 g/mol
LogP2.74
Rot. Bonds4

About 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium

1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium (PubChem CID 7381548) has the molecular formula C18H30NO+ and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
PubChem CID7381548
Molecular FormulaC18H30NO+
Molecular Weight276.44 g/mol
Exact Mass276.23
IUPAC Name1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1OCC[NH+]1CCCCC1
InChIInChI=1S/C18H29NO/c1-15-14-16(18(2,3)4)8-9-17(15)20-13-12-19-10-6-5-7-11-19/h8-9,14H,5-7,10-13H2,1-4H3/p+1
InChIKeyUWGQPONXFHNTNB-UHFFFAOYSA-O
XLogP2.74
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181239
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
1-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpiperidin-1-ium
CID 7381409
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium?
The IUPAC name of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium (CID 7381548) is 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium is Cc1cc(C(C)(C)C)ccc1OCC[NH+]1CCCCC1.
What is the InChIKey of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium?
The InChIKey is UWGQPONXFHNTNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO/c1-15-14-16(18(2,3)4)8-9-17(15)20-13-12-19-10-6-5-7-11-19/h8-9,14H,5-7,10-13H2,1-4H3/p+1.
What are the key properties of 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium?
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium has a molecular weight of 276.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7381548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).