2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile

C16H17BrN4 — CID 107280684

IUPAC2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNCc2cccnc2)cc1Br
InChIInChI=1S/C16H17BrN4/c17-16-9-15(5-4-14(16)10-18)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyWJYKSFHVHWRDFG-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.31
Rot. Bonds7

About 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile

2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (PubChem CID 107280684) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
PubChem CID107280684
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNCc2cccnc2)cc1Br
InChIInChI=1S/C16H17BrN4/c17-16-9-15(5-4-14(16)10-18)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyWJYKSFHVHWRDFG-UHFFFAOYSA-N
XLogP3.31
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 63256158
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
2-bromo-6-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 114884800
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
3-bromo-4-methyl-N-(pyridin-3-ylmethyl)aniline
CID 39375964
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (CID 107280684) is 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is N#Cc1ccc(NCCCNCc2cccnc2)cc1Br.
What is the InChIKey of 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The InChIKey is WJYKSFHVHWRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c17-16-9-15(5-4-14(16)10-18)21-8-2-7-20-12-13-3-1-6-19-11-13/h1,3-6,9,11,20-21H,2,7-8,12H2.
What are the key properties of 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile has a molecular weight of 345.24 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is sourced from PubChem (CID 107280684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).