2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine

C12H21N5O — CID 114267373

IUPAC2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine
SMILESNCCn1cc(CNCC2CC3CCC2O3)nn1
InChIInChI=1S/C12H21N5O/c13-3-4-17-8-10(15-16-17)7-14-6-9-5-11-1-2-12(9)18-11/h8-9,11-12,14H,1-7,13H2
InChIKeyQERZHHIIHBCFLA-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.11
Rot. Bonds6

About 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine

2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine (PubChem CID 114267373) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine
PubChem CID114267373
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine
SMILESNCCn1cc(CNCC2CC3CCC2O3)nn1
InChIInChI=1S/C12H21N5O/c13-3-4-17-8-10(15-16-17)7-14-6-9-5-11-1-2-12(9)18-11/h8-9,11-12,14H,1-7,13H2
InChIKeyQERZHHIIHBCFLA-UHFFFAOYSA-N
XLogP-0.11
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine (CID 114267373) is 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine is NCCn1cc(CNCC2CC3CCC2O3)nn1.
What is the InChIKey of 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine?
The InChIKey is QERZHHIIHBCFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c13-3-4-17-8-10(15-16-17)7-14-6-9-5-11-1-2-12(9)18-11/h8-9,11-12,14H,1-7,13H2.
What are the key properties of 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine?
2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine has a molecular weight of 251.33 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)methyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 114267373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).