2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile

C16H13ClN4 — CID 172634449

IUPAC2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(NCCc3ccccc3Cl)nc12
InChIInChI=1S/C16H13ClN4/c17-13-6-2-1-4-11(13)8-9-19-16-20-14-7-3-5-12(10-18)15(14)21-16/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyAMDSSLPMUUYJOF-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.74
Rot. Bonds4

About 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile

2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile (PubChem CID 172634449) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
PubChem CID172634449
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(NCCc3ccccc3Cl)nc12
InChIInChI=1S/C16H13ClN4/c17-13-6-2-1-4-11(13)8-9-19-16-20-14-7-3-5-12(10-18)15(14)21-16/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyAMDSSLPMUUYJOF-UHFFFAOYSA-N
XLogP3.74
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile (CID 172634449) is 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile is N#Cc1cccc2[nH]c(NCCc3ccccc3Cl)nc12.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is AMDSSLPMUUYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c17-13-6-2-1-4-11(13)8-9-19-16-20-14-7-3-5-12(10-18)15(14)21-16/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile?
2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 172634449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).