4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile

C12H14N4 — CID 115231610

IUPAC4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4/c1-16(7-3-2-6-13)10-4-5-11-12(8-10)15-9-14-11/h4-5,8-9H,2-3,7H2,1H3,(H,14,15)
InChIKeySHCAXYUQTHEEGG-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.30
Rot. Bonds4

About 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile

4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile (PubChem CID 115231610) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
PubChem CID115231610
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
SMILESCN(CCCC#N)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4/c1-16(7-3-2-6-13)10-4-5-11-12(8-10)15-9-14-11/h4-5,8-9H,2-3,7H2,1H3,(H,14,15)
InChIKeySHCAXYUQTHEEGG-UHFFFAOYSA-N
XLogP2.30
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-N-methyl-3H-benzimidazol-5-amine
CID 115215551
2-[3H-benzimidazol-5-yl(methyl)amino]ethanol
CID 115216158
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013
4-(3H-benzimidazol-5-yloxy)butanenitrile
CID 84816220
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
2-[[3H-benzimidazol-5-yl(methyl)amino]methyl]butan-1-ol
CID 115250690
2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
CID 115141264
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
2-N-(3H-benzimidazol-5-yl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138063
N-(3H-benzimidazol-5-yl)-N-methylacetamide
CID 110869162
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119

Frequently Asked Questions

What is the IUPAC name of 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile?
The IUPAC name of 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile (CID 115231610) is 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile.
What is the SMILES notation for 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile?
The canonical SMILES for 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile is CN(CCCC#N)c1ccc2nc[nH]c2c1.
What is the InChIKey of 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile?
The InChIKey is SHCAXYUQTHEEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-16(7-3-2-6-13)10-4-5-11-12(8-10)15-9-14-11/h4-5,8-9H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile?
4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile has a molecular weight of 214.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile is sourced from PubChem (CID 115231610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).