1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine

C5H9N3 — CID 45039382

IUPAC1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine
SMILES[2H]C([2H])(N)C([2H])([2H])c1cnc[nH]1
InChIInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/i1D2,2D2
InChIKeyNTYJJOPFIAHURM-LNLMKGTHSA-N
MW115.17 g/mol
LogP-0.09
Rot. Bonds2

About 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine

1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 45039382) has the molecular formula C5H9N3 and a molecular weight of 115.17 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine
PubChem CID45039382
Molecular FormulaC5H9N3
Molecular Weight115.17 g/mol
Exact Mass115.10
IUPAC Name1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine
SMILES[2H]C([2H])(N)C([2H])([2H])c1cnc[nH]1
InChIInChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/i1D2,2D2
InChIKeyNTYJJOPFIAHURM-LNLMKGTHSA-N
XLogP-0.09
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.17
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine (CID 45039382) is 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine is [2H]C([2H])(N)C([2H])([2H])c1cnc[nH]1.
What is the InChIKey of 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is NTYJJOPFIAHURM-LNLMKGTHSA-N. The full InChI is InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/i1D2,2D2.
What are the key properties of 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine?
1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 115.17 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetradeuterio-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 45039382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).