3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine

C13H14BrN3 — CID 79531608

IUPAC3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
SMILESCC(Nc1ncc(N)cc1Br)c1ccccc1
InChIInChI=1S/C13H14BrN3/c1-9(10-5-3-2-4-6-10)17-13-12(14)7-11(15)8-16-13/h2-9H,15H2,1H3,(H,16,17)
InChIKeyZTTFUHVUHNAVGW-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.60
Rot. Bonds3

About 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine

3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine (PubChem CID 79531608) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
PubChem CID79531608
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine
SMILESCC(Nc1ncc(N)cc1Br)c1ccccc1
InChIInChI=1S/C13H14BrN3/c1-9(10-5-3-2-4-6-10)17-13-12(14)7-11(15)8-16-13/h2-9H,15H2,1H3,(H,16,17)
InChIKeyZTTFUHVUHNAVGW-UHFFFAOYSA-N
XLogP3.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine?
The IUPAC name of 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine (CID 79531608) is 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine.
What is the SMILES notation for 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine?
The canonical SMILES for 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine is CC(Nc1ncc(N)cc1Br)c1ccccc1.
What is the InChIKey of 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine?
The InChIKey is ZTTFUHVUHNAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c1-9(10-5-3-2-4-6-10)17-13-12(14)7-11(15)8-16-13/h2-9H,15H2,1H3,(H,16,17).
What are the key properties of 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine?
3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine has a molecular weight of 292.18 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-(1-phenylethyl)pyridine-2,5-diamine is sourced from PubChem (CID 79531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).