5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine

C9H12BrN3 — CID 103518485

IUPAC5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine
SMILESC=CC(C)Nc1c(N)cncc1Br
InChIInChI=1S/C9H12BrN3/c1-3-6(2)13-9-7(10)4-12-5-8(9)11/h3-6H,1,11H2,2H3,(H,12,13)
InChIKeyTZRNHBUOQXLQBW-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.41
Rot. Bonds3

About 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine

5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine (PubChem CID 103518485) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine
PubChem CID103518485
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine
SMILESC=CC(C)Nc1c(N)cncc1Br
InChIInChI=1S/C9H12BrN3/c1-3-6(2)13-9-7(10)4-12-5-8(9)11/h3-6H,1,11H2,2H3,(H,12,13)
InChIKeyTZRNHBUOQXLQBW-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-4-N-pent-4-en-2-ylpyridine-3,4-diamine
CID 103518468
5-bromo-4-N-(3-ethylpentan-2-yl)pyridine-3,4-diamine
CID 103518163
2-[(3-amino-5-bromo-4-pyridinyl)amino]propan-1-ol
CID 103517708
methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate
CID 103517875
5-bromo-4-N-(1-pyridin-4-ylethyl)pyridine-3,4-diamine
CID 103517711
5-bromo-4-N-[1-(2-chlorophenyl)ethyl]pyridine-3,4-diamine
CID 103517880
5-bromo-4-N-(4-ethylsulfanylbutan-2-yl)pyridine-3,4-diamine
CID 103518535
5-bromo-4-N-[1-(1H-imidazol-2-yl)ethyl]pyridine-3,4-diamine
CID 103518518
1-[(3-amino-5-bromo-4-pyridinyl)amino]propan-2-ol
CID 103517707
5-bromo-4-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-3,4-diamine
CID 103518204
4-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-bromopyridine-3,4-diamine
CID 103517553
5-bromo-4-N-(1-thiophen-2-ylpropan-2-yl)pyridine-3,4-diamine
CID 103518129

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine (CID 103518485) is 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine is C=CC(C)Nc1c(N)cncc1Br.
What is the InChIKey of 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine?
The InChIKey is TZRNHBUOQXLQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3/c1-3-6(2)13-9-7(10)4-12-5-8(9)11/h3-6H,1,11H2,2H3,(H,12,13).
What are the key properties of 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine?
5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine has a molecular weight of 242.12 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine is sourced from PubChem (CID 103518485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).