(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine

C5H9IN2 — CID 167326799

IUPAC(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine
SMILES[2H]C([2H])([2H])/N=C(C)/C(I)=C\N
InChIInChI=1S/C5H9IN2/c1-4(8-2)5(6)3-7/h3H,7H2,1-2H3/b5-3+,8-4+/i2D3
InChIKeyMLVOLHNIXDEOPL-IHIYGANVSA-N
MW227.06 g/mol
LogP1.31
Rot. Bonds2

About (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine

(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine (PubChem CID 167326799) has the molecular formula C5H9IN2 and a molecular weight of 227.06 g/mol. Its IUPAC name is (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine
PubChem CID167326799
Molecular FormulaC5H9IN2
Molecular Weight227.06 g/mol
Exact Mass227.00
IUPAC Name(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine
SMILES[2H]C([2H])([2H])/N=C(C)/C(I)=C\N
InChIInChI=1S/C5H9IN2/c1-4(8-2)5(6)3-7/h3H,7H2,1-2H3/b5-3+,8-4+/i2D3
InChIKeyMLVOLHNIXDEOPL-IHIYGANVSA-N
XLogP1.31
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine?
The IUPAC name of (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine (CID 167326799) is (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine.
What is the SMILES notation for (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine?
The canonical SMILES for (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine is [2H]C([2H])([2H])/N=C(C)/C(I)=C\N.
What is the InChIKey of (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine?
The InChIKey is MLVOLHNIXDEOPL-IHIYGANVSA-N. The full InChI is InChI=1S/C5H9IN2/c1-4(8-2)5(6)3-7/h3H,7H2,1-2H3/b5-3+,8-4+/i2D3.
What are the key properties of (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine?
(E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine has a molecular weight of 227.06 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-iodo-3-(trideuteriomethylimino)but-1-en-1-amine is sourced from PubChem (CID 167326799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).