3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile

C13H13N5 — CID 63641541

IUPAC3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
SMILESCNC(C#N)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H13N5/c1-16-10(8-15)9-18-12-5-3-2-4-11(12)17-13(18)6-7-14/h2-5,10,16H,6,9H2,1H3
InChIKeyOKDXYGUWRPVMFU-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.21
Rot. Bonds4

About 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile

3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile (PubChem CID 63641541) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
PubChem CID63641541
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
SMILESCNC(C#N)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H13N5/c1-16-10(8-15)9-18-12-5-3-2-4-11(12)17-13(18)6-7-14/h2-5,10,16H,6,9H2,1H3
InChIKeyOKDXYGUWRPVMFU-UHFFFAOYSA-N
XLogP1.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
CID 64582098
2-[1-(oxiran-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 63639478
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[1-[[6-(methylamino)-3-pyridinyl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640165
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-[[5-(methylamino)thiadiazol-4-yl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640515
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(ethylamino)-2-methylpropanenitrile
CID 63639152

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile?
The IUPAC name of 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile (CID 63641541) is 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile?
The canonical SMILES for 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile is CNC(C#N)Cn1c(CC#N)nc2ccccc21.
What is the InChIKey of 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile?
The InChIKey is OKDXYGUWRPVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-16-10(8-15)9-18-12-5-3-2-4-11(12)17-13(18)6-7-14/h2-5,10,16H,6,9H2,1H3.
What are the key properties of 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile?
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile has a molecular weight of 239.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile is sourced from PubChem (CID 63641541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).