(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine

C8H13BrN2 — CID 143900317

IUPAC(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine
SMILESC=C(/C=N/C)/C(Br)=C\NCC
InChIInChI=1S/C8H13BrN2/c1-4-11-6-8(9)7(2)5-10-3/h5-6,11H,2,4H2,1,3H3/b8-6+,10-5+
InChIKeyMXERTMNBNSQGJX-SOYUKNQTSA-N
MW217.11 g/mol
LogP2.09
Rot. Bonds4

About (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine

(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine (PubChem CID 143900317) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine
PubChem CID143900317
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine
SMILESC=C(/C=N/C)/C(Br)=C\NCC
InChIInChI=1S/C8H13BrN2/c1-4-11-6-8(9)7(2)5-10-3/h5-6,11H,2,4H2,1,3H3/b8-6+,10-5+
InChIKeyMXERTMNBNSQGJX-SOYUKNQTSA-N
XLogP2.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine (CID 143900317) is (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine is C=C(/C=N/C)/C(Br)=C\NCC.
What is the InChIKey of (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine?
The InChIKey is MXERTMNBNSQGJX-SOYUKNQTSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-4-11-6-8(9)7(2)5-10-3/h5-6,11H,2,4H2,1,3H3/b8-6+,10-5+.
What are the key properties of (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine?
(1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine has a molecular weight of 217.11 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-bromo-N-ethyl-3-(methyliminomethyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 143900317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).