(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine

C6H12BrN3 — CID 144665837

IUPAC(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
SMILESCN(C)C(/C=C(\N)Br)=C/N
InChIInChI=1S/C6H12BrN3/c1-10(2)5(4-8)3-6(7)9/h3-4H,8-9H2,1-2H3/b5-4+,6-3-
InChIKeyWQVHRIUCYNCCPE-FQYFJTKBSA-N
MW206.09 g/mol
LogP0.54
Rot. Bonds2

About (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine

(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine (PubChem CID 144665837) has the molecular formula C6H12BrN3 and a molecular weight of 206.09 g/mol. Its IUPAC name is (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
PubChem CID144665837
Molecular FormulaC6H12BrN3
Molecular Weight206.09 g/mol
Exact Mass205.02
IUPAC Name(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine
SMILESCN(C)C(/C=C(\N)Br)=C/N
InChIInChI=1S/C6H12BrN3/c1-10(2)5(4-8)3-6(7)9/h3-4H,8-9H2,1-2H3/b5-4+,6-3-
InChIKeyWQVHRIUCYNCCPE-FQYFJTKBSA-N
XLogP0.54
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine (CID 144665837) is (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine is CN(C)C(/C=C(\N)Br)=C/N.
What is the InChIKey of (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
The InChIKey is WQVHRIUCYNCCPE-FQYFJTKBSA-N. The full InChI is InChI=1S/C6H12BrN3/c1-10(2)5(4-8)3-6(7)9/h3-4H,8-9H2,1-2H3/b5-4+,6-3-.
What are the key properties of (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine?
(1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine has a molecular weight of 206.09 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-bromo-2-N,2-N-dimethylbuta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 144665837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).