3-N-benzyl-6-bromopyridine-2,3-diamine

C12H12BrN3 — CID 121384108

IUPAC3-N-benzyl-6-bromopyridine-2,3-diamine
SMILESNc1nc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C12H12BrN3/c13-11-7-6-10(12(14)16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,14,16)
InChIKeySOOASLCJYVZPJH-UHFFFAOYSA-N
MW278.15 g/mol
LogP3.04
Rot. Bonds3

About 3-N-benzyl-6-bromopyridine-2,3-diamine

3-N-benzyl-6-bromopyridine-2,3-diamine (PubChem CID 121384108) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 3-N-benzyl-6-bromopyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-6-bromopyridine-2,3-diamine
PubChem CID121384108
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name3-N-benzyl-6-bromopyridine-2,3-diamine
SMILESNc1nc(Br)ccc1NCc1ccccc1
InChIInChI=1S/C12H12BrN3/c13-11-7-6-10(12(14)16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,14,16)
InChIKeySOOASLCJYVZPJH-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-6-bromopyridine-2,3-diamine?
The IUPAC name of 3-N-benzyl-6-bromopyridine-2,3-diamine (CID 121384108) is 3-N-benzyl-6-bromopyridine-2,3-diamine.
What is the SMILES notation for 3-N-benzyl-6-bromopyridine-2,3-diamine?
The canonical SMILES for 3-N-benzyl-6-bromopyridine-2,3-diamine is Nc1nc(Br)ccc1NCc1ccccc1.
What is the InChIKey of 3-N-benzyl-6-bromopyridine-2,3-diamine?
The InChIKey is SOOASLCJYVZPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c13-11-7-6-10(12(14)16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H2,14,16).
What are the key properties of 3-N-benzyl-6-bromopyridine-2,3-diamine?
3-N-benzyl-6-bromopyridine-2,3-diamine has a molecular weight of 278.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-6-bromopyridine-2,3-diamine is sourced from PubChem (CID 121384108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).