2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile

C15H20N4 — CID 116913817

IUPAC2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C15H20N4/c1-10(2)12(8-16)15(19(3)4)11-5-6-13-14(7-11)18-9-17-13/h5-7,9-10,12,15H,1-4H3,(H,17,18)
InChIKeySTCYXYSAUJFNKQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.96
Rot. Bonds4

About 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile

2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile (PubChem CID 116913817) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile
PubChem CID116913817
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(c1ccc2nc[nH]c2c1)N(C)C
InChIInChI=1S/C15H20N4/c1-10(2)12(8-16)15(19(3)4)11-5-6-13-14(7-11)18-9-17-13/h5-7,9-10,12,15H,1-4H3,(H,17,18)
InChIKeySTCYXYSAUJFNKQ-UHFFFAOYSA-N
XLogP2.96
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
1-(3H-benzimidazol-5-yl)-2-ethyl-N,N-dimethylpropane-1,3-diamine
CID 116913369
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)ethanol
CID 116857291
1-(3H-benzimidazol-5-yl)-1-N,1-N,3-trimethylbutane-1,3-diamine
CID 116905075
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
CID 157410638
CID 157410638
5-(3H-benzimidazol-5-yl)-5-(dimethylamino)pentan-2-one
CID 116910664
ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
CID 116914274
1-(azetidin-3-yl)-1-(3H-benzimidazol-5-yl)-N,N-dimethylmethanamine
CID 116906262
6-(dimethoxymethyl)-1H-benzimidazole
CID 141171021
6-pentan-3-yl-1H-benzimidazole
CID 134401277

Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile (CID 116913817) is 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile is CC(C)C(C#N)C(c1ccc2nc[nH]c2c1)N(C)C.
What is the InChIKey of 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile?
The InChIKey is STCYXYSAUJFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-10(2)12(8-16)15(19(3)4)11-5-6-13-14(7-11)18-9-17-13/h5-7,9-10,12,15H,1-4H3,(H,17,18).
What are the key properties of 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile?
2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile has a molecular weight of 256.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).