4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile

C17H15ClN4 — CID 133359345

IUPAC4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCCc2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H15ClN4/c18-14-10-13(8-7-12(14)11-19)20-9-3-6-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-5,7-8,10,20H,3,6,9H2,(H,21,22)
InChIKeyNTMLVZHYWBJEQB-UHFFFAOYSA-N
MW310.79 g/mol
LogP4.13
Rot. Bonds5

About 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile

4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile (PubChem CID 133359345) has the molecular formula C17H15ClN4 and a molecular weight of 310.79 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile
PubChem CID133359345
Molecular FormulaC17H15ClN4
Molecular Weight310.79 g/mol
Exact Mass310.10
IUPAC Name4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCCCc2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H15ClN4/c18-14-10-13(8-7-12(14)11-19)20-9-3-6-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-5,7-8,10,20H,3,6,9H2,(H,21,22)
InChIKeyNTMLVZHYWBJEQB-UHFFFAOYSA-N
XLogP4.13
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
CID 133299984
N-[3-(1H-benzimidazol-2-yl)propyl]-6-chloropyrazin-2-amine
CID 133359322
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyanobenzenesulfonamide
CID 110711939
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
2-amino-5-(1H-benzimidazol-2-yl)pentanenitrile
CID 150592787
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile (CID 133359345) is 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile is N#Cc1ccc(NCCCc2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile?
The InChIKey is NTMLVZHYWBJEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4/c18-14-10-13(8-7-12(14)11-19)20-9-3-6-17-21-15-4-1-2-5-16(15)22-17/h1-2,4-5,7-8,10,20H,3,6,9H2,(H,21,22).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile?
4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile has a molecular weight of 310.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)propylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 133359345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).