[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium

C12H27N2O+ — CID 147259218

IUPAC[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium
SMILESCC(C)NCC1CC(C)(C)N([OH2+])C1(C)C
InChIInChI=1S/C12H26N2O/c1-9(2)13-8-10-7-11(3,4)14(15)12(10,5)6/h9-10,13,15H,7-8H2,1-6H3/p+1
InChIKeyCOFODLOEZINHNT-UHFFFAOYSA-O
MW215.36 g/mol
LogP1.50
Rot. Bonds3

About [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium

[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium (PubChem CID 147259218) has the molecular formula C12H27N2O+ and a molecular weight of 215.36 g/mol. Its IUPAC name is [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium.

Molecular Properties

Compound Name[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium
PubChem CID147259218
Molecular FormulaC12H27N2O+
Molecular Weight215.36 g/mol
Exact Mass215.21
IUPAC Name[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium
SMILESCC(C)NCC1CC(C)(C)N([OH2+])C1(C)C
InChIInChI=1S/C12H26N2O/c1-9(2)13-8-10-7-11(3,4)14(15)12(10,5)6/h9-10,13,15H,7-8H2,1-6H3/p+1
InChIKeyCOFODLOEZINHNT-UHFFFAOYSA-O
XLogP1.50
TPSA38.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-aminomethyl-2,2,5,5-tetramethyl-1-pyrrolidinyl-N-oxyl
CID 3035479
1-Pyrrolidinyloxy, 3-amino-2,2,5,5-tetramethyl-
CID 558590
(1-Hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methanamine
CID 124185
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-amine
CID 7015144
1-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-N-methylmethanamine
CID 11853022
1-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-N,N-dimethylmethanamine
CID 11853023
N-methyl-2-[(3R)-pyrrolidin-3-yl]propan-2-amine
CID 15016539
N-methyl-2-pyrrolidin-3-ylpropan-2-amine
CID 15016540
N-methyl-1-pyrrolidin-3-ylpropan-1-amine
CID 19691323
3-[5-(3-Aminopropyl)-1-hydroxy-4,5-dimethylpyrrolidin-2-yl]propan-1-amine
CID 19821427
3-Hydroxy-2,2,4,4,7-pentamethyl-3,6-diazabicyclo[3.2.0]heptane
CID 20683176
1-(1-Hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)ethanamine
CID 21182156

Frequently Asked Questions

What is the IUPAC name of [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium?
The IUPAC name of [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium (CID 147259218) is [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium.
What is the SMILES notation for [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium?
The canonical SMILES for [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium is CC(C)NCC1CC(C)(C)N([OH2+])C1(C)C.
What is the InChIKey of [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium?
The InChIKey is COFODLOEZINHNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O/c1-9(2)13-8-10-7-11(3,4)14(15)12(10,5)6/h9-10,13,15H,7-8H2,1-6H3/p+1.
What are the key properties of [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium?
[2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium has a molecular weight of 215.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,5,5-tetramethyl-3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]oxidanium is sourced from PubChem (CID 147259218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).