2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine

C6H11N3 — CID 76973960

IUPAC2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine
SMILES[2H][13C]([2H])([2H])n1cnc(CCN)c1
InChIInChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/i1+1D3
InChIKeyFHQDWPCFSJMNCT-KQORAOOSSA-N
MW129.19 g/mol
LogP-0.08
Rot. Bonds3

About 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine

2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine (PubChem CID 76973960) has the molecular formula C6H11N3 and a molecular weight of 129.19 g/mol. Its IUPAC name is 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine
PubChem CID76973960
Molecular FormulaC6H11N3
Molecular Weight129.19 g/mol
Exact Mass129.12
IUPAC Name2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine
SMILES[2H][13C]([2H])([2H])n1cnc(CCN)c1
InChIInChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/i1+1D3
InChIKeyFHQDWPCFSJMNCT-KQORAOOSSA-N
XLogP-0.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine (CID 76973960) is 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine is [2H][13C]([2H])([2H])n1cnc(CCN)c1.
What is the InChIKey of 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine?
The InChIKey is FHQDWPCFSJMNCT-KQORAOOSSA-N. The full InChI is InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/i1+1D3.
What are the key properties of 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine?
2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine has a molecular weight of 129.19 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(trideuterio(113C)methyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 76973960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).