2-(3H-benzimidazol-5-ylmethylamino)acetonitrile

C10H10N4 — CID 115131027

IUPAC2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
SMILESN#CCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H10N4/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,4,6H2,(H,13,14)
InChIKeyJIYQFCWQGRLWHY-UHFFFAOYSA-N
MW186.22 g/mol
LogP1.18
Rot. Bonds3

About 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile

2-(3H-benzimidazol-5-ylmethylamino)acetonitrile (PubChem CID 115131027) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
PubChem CID115131027
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
SMILESN#CCNCc1ccc2nc[nH]c2c1
InChIInChI=1S/C10H10N4/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,4,6H2,(H,13,14)
InChIKeyJIYQFCWQGRLWHY-UHFFFAOYSA-N
XLogP1.18
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
CID 115223998
1-(3H-benzimidazol-5-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 141086275
methyl 2-(3H-benzimidazol-5-ylmethylamino)-2-oxoacetate
CID 115142411
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
6-(3H-benzimidazol-5-ylmethylamino)pyrimidine-4-carbonitrile
CID 115142943
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391
1-(3H-benzimidazol-5-yl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246193
N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile?
The IUPAC name of 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile (CID 115131027) is 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile is N#CCNCc1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile?
The InChIKey is JIYQFCWQGRLWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c11-3-4-12-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,7,12H,4,6H2,(H,13,14).
What are the key properties of 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile?
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile has a molecular weight of 186.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-ylmethylamino)acetonitrile is sourced from PubChem (CID 115131027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).