2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile

C17H15ClN4 — CID 86890516

IUPAC2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCn1cnc2ccccc21
InChIInChI=1S/C17H15ClN4/c18-14-6-7-15(13(10-14)11-19)20-8-3-9-22-12-21-16-4-1-2-5-17(16)22/h1-2,4-7,10,12,20H,3,8-9H2
InChIKeyVFLLICNNARVQBE-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.06
Rot. Bonds5

About 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile

2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile (PubChem CID 86890516) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
PubChem CID86890516
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1NCCCn1cnc2ccccc21
InChIInChI=1S/C17H15ClN4/c18-14-6-7-15(13(10-14)11-19)20-8-3-9-22-12-21-16-4-1-2-5-17(16)22/h1-2,4-7,10,12,20H,3,8-9H2
InChIKeyVFLLICNNARVQBE-UHFFFAOYSA-N
XLogP4.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.06
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

4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
CID 113412835
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
CID 79538680
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
2-(benzimidazol-1-yl)-4-chlorobenzonitrile
CID 55180235
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
CID 133426218
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile (CID 86890516) is 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1NCCCn1cnc2ccccc21.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile?
The InChIKey is VFLLICNNARVQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c18-14-6-7-15(13(10-14)11-19)20-8-3-9-22-12-21-16-4-1-2-5-17(16)22/h1-2,4-7,10,12,20H,3,8-9H2.
What are the key properties of 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile?
2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile has a molecular weight of 310.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propylamino]-5-chlorobenzonitrile is sourced from PubChem (CID 86890516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).