1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

C10H22NO+ — CID 66838795

IUPAC1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C10H22NO/c1-4-11(7-5-6-8-11)9-12-10(2)3/h10H,4-9H2,1-3H3/q+1
InChIKeyYXYUIKXEKRJRGM-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.00
Rot. Bonds4

About 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium

1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (PubChem CID 66838795) has the molecular formula C10H22NO+ and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
PubChem CID66838795
Molecular FormulaC10H22NO+
Molecular Weight172.29 g/mol
Exact Mass172.17
IUPAC Name1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC[N+]1(COC(C)C)CCCC1
InChIInChI=1S/C10H22NO/c1-4-11(7-5-6-8-11)9-12-10(2)3/h10H,4-9H2,1-3H3/q+1
InChIKeyYXYUIKXEKRJRGM-UHFFFAOYSA-N
XLogP2.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(Ethoxymethyl)pyrrolidine
CID 300543
Ethanamine, N-ethyl-N-[(1-methylethoxy)methyl]-
CID 535576
3-Fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 20742857
(3R)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262104
(3S)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262105
1-(3-Butan-2-yloxypropyl)-3-fluoropyrrolidine
CID 155298305
Fluoroform;1-propan-2-yl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
CID 157733937
Fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
CID 159142538
1-Ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform
CID 159681505
Fluoroform;1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
CID 160501881
1-Butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform
CID 161122342
Fluoroform;1-(propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium
CID 162196800

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (CID 66838795) is 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is CC[N+]1(COC(C)C)CCCC1.
What is the InChIKey of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The InChIKey is YXYUIKXEKRJRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NO/c1-4-11(7-5-6-8-11)9-12-10(2)3/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium has a molecular weight of 172.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is sourced from PubChem (CID 66838795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).