N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine

C9H14BrN3 — CID 107517395

IUPACN'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1ncccc1Br
InChIInChI=1S/C9H14BrN3/c10-8-3-1-6-13-9(8)7-12-5-2-4-11/h1,3,6,12H,2,4-5,7,11H2
InChIKeyRKLBAMUTLCRWEA-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.28
Rot. Bonds5

About N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine

N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine (PubChem CID 107517395) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine
PubChem CID107517395
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC NameN'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1ncccc1Br
InChIInChI=1S/C9H14BrN3/c10-8-3-1-6-13-9(8)7-12-5-2-4-11/h1,3,6,12H,2,4-5,7,11H2
InChIKeyRKLBAMUTLCRWEA-UHFFFAOYSA-N
XLogP1.28
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine (CID 107517395) is N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine is NCCCNCc1ncccc1Br.
What is the InChIKey of N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine?
The InChIKey is RKLBAMUTLCRWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c10-8-3-1-6-13-9(8)7-12-5-2-4-11/h1,3,6,12H,2,4-5,7,11H2.
What are the key properties of N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine?
N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine has a molecular weight of 244.14 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 107517395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).