5-bromo-3-butyl-2H-pyridine-2,3-diamine

C9H16BrN3 — CID 137463634

IUPAC5-bromo-3-butyl-2H-pyridine-2,3-diamine
SMILESCCCCC1(N)C=C(Br)C=NC1N
InChIInChI=1S/C9H16BrN3/c1-2-3-4-9(12)5-7(10)6-13-8(9)11/h5-6,8H,2-4,11-12H2,1H3
InChIKeyZOFAKCMKEWYZOB-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.52
Rot. Bonds3

About 5-bromo-3-butyl-2H-pyridine-2,3-diamine

5-bromo-3-butyl-2H-pyridine-2,3-diamine (PubChem CID 137463634) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 5-bromo-3-butyl-2H-pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-butyl-2H-pyridine-2,3-diamine
PubChem CID137463634
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name5-bromo-3-butyl-2H-pyridine-2,3-diamine
SMILESCCCCC1(N)C=C(Br)C=NC1N
InChIInChI=1S/C9H16BrN3/c1-2-3-4-9(12)5-7(10)6-13-8(9)11/h5-6,8H,2-4,11-12H2,1H3
InChIKeyZOFAKCMKEWYZOB-UHFFFAOYSA-N
XLogP1.52
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-butyl-2H-pyridine-2,3-diamine 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 5-bromo-3-butyl-2H-pyridine-2,3-diamine?
The IUPAC name of 5-bromo-3-butyl-2H-pyridine-2,3-diamine (CID 137463634) is 5-bromo-3-butyl-2H-pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-butyl-2H-pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-3-butyl-2H-pyridine-2,3-diamine is CCCCC1(N)C=C(Br)C=NC1N.
What is the InChIKey of 5-bromo-3-butyl-2H-pyridine-2,3-diamine?
The InChIKey is ZOFAKCMKEWYZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-2-3-4-9(12)5-7(10)6-13-8(9)11/h5-6,8H,2-4,11-12H2,1H3.
What are the key properties of 5-bromo-3-butyl-2H-pyridine-2,3-diamine?
5-bromo-3-butyl-2H-pyridine-2,3-diamine has a molecular weight of 246.15 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyl-2H-pyridine-2,3-diamine is sourced from PubChem (CID 137463634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).