3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile

C13H13BrN4 — CID 82796853

IUPAC3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(NCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H13BrN4/c14-12-8-11(9-15)2-3-13(12)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6H2
InChIKeyLNLIWPXLYYKGQV-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.02
Rot. Bonds5

About 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile

3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile (PubChem CID 82796853) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
PubChem CID82796853
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile
SMILESN#Cc1ccc(NCCCn2ccnc2)c(Br)c1
InChIInChI=1S/C13H13BrN4/c14-12-8-11(9-15)2-3-13(12)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6H2
InChIKeyLNLIWPXLYYKGQV-UHFFFAOYSA-N
XLogP3.02
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-imidazol-1-ylpropylamino)pyridine-3-carbonitrile
CID 28880579
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
4-(3-imidazol-1-ylpropylamino)pyridine-2-carbonitrile
CID 62924993
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848
N-(3-imidazol-1-ylpropyl)-2,5-dimethylaniline
CID 54960830
3-bromo-4-[3-(pyridin-3-ylmethylamino)propylamino]benzonitrile
CID 82788356
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
2-(3-imidazol-1-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543580
2-(2-imidazol-1-ylethylamino)quinoline-6-carbonitrile
CID 75505975
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile (CID 82796853) is 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile is N#Cc1ccc(NCCCn2ccnc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile?
The InChIKey is LNLIWPXLYYKGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c14-12-8-11(9-15)2-3-13(12)17-4-1-6-18-7-5-16-10-18/h2-3,5,7-8,10,17H,1,4,6H2.
What are the key properties of 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile?
3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-imidazol-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 82796853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).