N'-(5-bromo-2-pyridinyl)propane-1,3-diamine

C8H12BrN3 — CID 10728144

IUPACN'-(5-bromo-2-pyridinyl)propane-1,3-diamine
SMILESNCCCNc1ccc(Br)cn1
InChIInChI=1S/C8H12BrN3/c9-7-2-3-8(12-6-7)11-5-1-4-10/h2-3,6H,1,4-5,10H2,(H,11,12)
InChIKeyCJPNRBHTHRCYQX-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.60
Rot. Bonds4

About N'-(5-bromo-2-pyridinyl)propane-1,3-diamine

N'-(5-bromo-2-pyridinyl)propane-1,3-diamine (PubChem CID 10728144) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is N'-(5-bromo-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-2-pyridinyl)propane-1,3-diamine
PubChem CID10728144
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC NameN'-(5-bromo-2-pyridinyl)propane-1,3-diamine
SMILESNCCCNc1ccc(Br)cn1
InChIInChI=1S/C8H12BrN3/c9-7-2-3-8(12-6-7)11-5-1-4-10/h2-3,6H,1,4-5,10H2,(H,11,12)
InChIKeyCJPNRBHTHRCYQX-UHFFFAOYSA-N
XLogP1.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.60
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'-(5-bromo-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N'-(5-bromo-2-pyridinyl)propane-1,3-diamine (CID 10728144) is N'-(5-bromo-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-2-pyridinyl)propane-1,3-diamine is NCCCNc1ccc(Br)cn1.
What is the InChIKey of N'-(5-bromo-2-pyridinyl)propane-1,3-diamine?
The InChIKey is CJPNRBHTHRCYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c9-7-2-3-8(12-6-7)11-5-1-4-10/h2-3,6H,1,4-5,10H2,(H,11,12).
What are the key properties of N'-(5-bromo-2-pyridinyl)propane-1,3-diamine?
N'-(5-bromo-2-pyridinyl)propane-1,3-diamine has a molecular weight of 230.11 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 10728144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).