1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium

C16H25ClNO+ — CID 7381474

IUPAC1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
SMILESCC(C)(C)c1cc(Cl)ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C16H24ClNO/c1-16(2,3)14-12-13(17)6-7-15(14)19-11-10-18-8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3/p+1
InChIKeyKOLGWAUNTZLPDV-UHFFFAOYSA-O
MW282.83 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium

1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium (PubChem CID 7381474) has the molecular formula C16H25ClNO+ and a molecular weight of 282.83 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
PubChem CID7381474
Molecular FormulaC16H25ClNO+
Molecular Weight282.83 g/mol
Exact Mass282.16
IUPAC Name1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
SMILESCC(C)(C)c1cc(Cl)ccc1OCC[NH+]1CCCC1
InChIInChI=1S/C16H24ClNO/c1-16(2,3)14-12-13(17)6-7-15(14)19-11-10-18-8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3/p+1
InChIKeyKOLGWAUNTZLPDV-UHFFFAOYSA-O
XLogP2.69
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
CID 7381548
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
2-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]piperidine
CID 53408946
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium (CID 7381474) is 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium is CC(C)(C)c1cc(Cl)ccc1OCC[NH+]1CCCC1.
What is the InChIKey of 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium?
The InChIKey is KOLGWAUNTZLPDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24ClNO/c1-16(2,3)14-12-13(17)6-7-15(14)19-11-10-18-8-4-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3/p+1.
What are the key properties of 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium?
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium has a molecular weight of 282.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 7381474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).