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

C5H9BrClN3 — CID 153358693

IUPAC(3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine
SMILESCN/C(Cl)=C\C(Br)=C(N)N
InChIInChI=1S/C5H9BrClN3/c1-10-4(7)2-3(6)5(8)9/h2,10H,8-9H2,1H3/b4-2-
InChIKeyPUVORUHTVXECMJ-RQOWECAXSA-N
MW226.50 g/mol
LogP0.77
Rot. Bonds2

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

(3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine (PubChem CID 153358693) has the molecular formula C5H9BrClN3 and a molecular weight of 226.50 g/mol. Its IUPAC name is (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine
PubChem CID153358693
Molecular FormulaC5H9BrClN3
Molecular Weight226.50 g/mol
Exact Mass224.97
IUPAC Name(3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine
SMILESCN/C(Cl)=C\C(Br)=C(N)N
InChIInChI=1S/C5H9BrClN3/c1-10-4(7)2-3(6)5(8)9/h2,10H,8-9H2,1H3/b4-2-
InChIKeyPUVORUHTVXECMJ-RQOWECAXSA-N
XLogP0.77
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.50
LogP ≤ 50.77
H-Bond Donors ≤ 53
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 (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine (CID 153358693) is (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine is CN/C(Cl)=C\C(Br)=C(N)N.
What is the InChIKey of (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine?
The InChIKey is PUVORUHTVXECMJ-RQOWECAXSA-N. The full InChI is InChI=1S/C5H9BrClN3/c1-10-4(7)2-3(6)5(8)9/h2,10H,8-9H2,1H3/b4-2-.
What are the key properties of (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine?
(3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine has a molecular weight of 226.50 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-4-chloro-4-N-methylbuta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 153358693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).