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

C16H17BrN4 — CID 82788356

IUPAC3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H17BrN4/c17-15-9-13(10-18)4-5-16(15)21-8-2-7-20-12-14-3-1-6-19-11-14/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyOZXJBLDJPQKPAT-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.31
Rot. Bonds7

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

3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (PubChem CID 82788356) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
PubChem CID82788356
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCNCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H17BrN4/c17-15-9-13(10-18)4-5-16(15)21-8-2-7-20-12-14-3-1-6-19-11-14/h1,3-6,9,11,20-21H,2,7-8,12H2
InChIKeyOZXJBLDJPQKPAT-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

2-bromo-6-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 114884800
2-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 107280684
4-chloro-2-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 63256158
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310
N-(pyridin-3-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 63255523
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
CID 82796853
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
1-[2-(pyridin-3-ylmethylamino)ethyl]indole-5-carbonitrile
CID 107920082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile (CID 82788356) is 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is N#Cc1ccc(NCCCNCc2cccnc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
The InChIKey is OZXJBLDJPQKPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c17-15-9-13(10-18)4-5-16(15)21-8-2-7-20-12-14-3-1-6-19-11-14/h1,3-6,9,11,20-21H,2,7-8,12H2.
What are the key properties of 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile?
3-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 3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile is sourced from PubChem (CID 82788356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).