(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride

C8H14ClN3 — CID 88997213

IUPAC(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride
SMILESC/N=C(Cl)/C=C(\C=C\N)CNC
InChIInChI=1S/C8H14ClN3/c1-11-6-7(3-4-10)5-8(9)12-2/h3-5,11H,6,10H2,1-2H3/b4-3+,7-5+,12-8-
InChIKeyLYYLXRKFQZMZCY-BQJPNVORSA-N
MW187.67 g/mol
LogP0.87
Rot. Bonds4

About (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride

(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride (PubChem CID 88997213) has the molecular formula C8H14ClN3 and a molecular weight of 187.67 g/mol. Its IUPAC name is (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride.

Molecular Properties

Compound Name(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride
PubChem CID88997213
Molecular FormulaC8H14ClN3
Molecular Weight187.67 g/mol
Exact Mass187.09
IUPAC Name(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride
SMILESC/N=C(Cl)/C=C(\C=C\N)CNC
InChIInChI=1S/C8H14ClN3/c1-11-6-7(3-4-10)5-8(9)12-2/h3-5,11H,6,10H2,1-2H3/b4-3+,7-5+,12-8-
InChIKeyLYYLXRKFQZMZCY-BQJPNVORSA-N
XLogP0.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride?
The IUPAC name of (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride (CID 88997213) is (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride.
What is the SMILES notation for (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride?
The canonical SMILES for (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride is C/N=C(Cl)/C=C(\C=C\N)CNC.
What is the InChIKey of (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride?
The InChIKey is LYYLXRKFQZMZCY-BQJPNVORSA-N. The full InChI is InChI=1S/C8H14ClN3/c1-11-6-7(3-4-10)5-8(9)12-2/h3-5,11H,6,10H2,1-2H3/b4-3+,7-5+,12-8-.
What are the key properties of (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride?
(2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride has a molecular weight of 187.67 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-amino-N-methyl-3-(methylaminomethyl)penta-2,4-dienimidoyl chloride is sourced from PubChem (CID 88997213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).