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

C12H20BrN3 — CID 44820551

IUPACN'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine
SMILESCCCCN(CCCN)c1ccc(Br)cn1
InChIInChI=1S/C12H20BrN3/c1-2-3-8-16(9-4-7-14)12-6-5-11(13)10-15-12/h5-6,10H,2-4,7-9,14H2,1H3
InChIKeyXWWVTFYZTFKHRL-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.80
Rot. Bonds7

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

N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine (PubChem CID 44820551) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine
PubChem CID44820551
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC NameN'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine
SMILESCCCCN(CCCN)c1ccc(Br)cn1
InChIInChI=1S/C12H20BrN3/c1-2-3-8-16(9-4-7-14)12-6-5-11(13)10-15-12/h5-6,10H,2-4,7-9,14H2,1H3
InChIKeyXWWVTFYZTFKHRL-UHFFFAOYSA-N
XLogP2.80
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-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 N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine?
The IUPAC name of N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine (CID 44820551) is N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine?
The canonical SMILES for N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine is CCCCN(CCCN)c1ccc(Br)cn1.
What is the InChIKey of N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine?
The InChIKey is XWWVTFYZTFKHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-2-3-8-16(9-4-7-14)12-6-5-11(13)10-15-12/h5-6,10H,2-4,7-9,14H2,1H3.
What are the key properties of N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine?
N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-pyridinyl)-N'-butylpropane-1,3-diamine is sourced from PubChem (CID 44820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).