3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile

C12H14N4 — CID 115231013

IUPAC3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4/c1-16(6-2-5-13)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,2,6,8H2,1H3,(H,14,15)
InChIKeyVDMAESBPYFCJIX-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.91
Rot. Bonds4

About 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile

3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile (PubChem CID 115231013) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
PubChem CID115231013
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
SMILESCN(CCC#N)Cc1ccc2nc[nH]c2c1
InChIInChI=1S/C12H14N4/c1-16(6-2-5-13)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,2,6,8H2,1H3,(H,14,15)
InChIKeyVDMAESBPYFCJIX-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoic acid
CID 115218303
4-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-1-ol
CID 115217708
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
N-(3H-benzimidazol-5-ylmethyl)-2-cyano-N-methylacetamide
CID 115173212
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
N-[2-(3H-benzimidazol-5-yl)ethyl]-2-cyano-N-methylacetamide
CID 115173373
4-[3H-benzimidazol-5-yl(methyl)amino]butanenitrile
CID 115231610
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
2-(3H-benzimidazol-5-ylmethylamino)acetonitrile
CID 115131027
2-[2-(3H-benzimidazol-5-yl)ethyl-methylamino]ethanethiol
CID 115224401
4-amino-1-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-2-ol
CID 117039239

Frequently Asked Questions

What is the IUPAC name of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile?
The IUPAC name of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile (CID 115231013) is 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile is CN(CCC#N)Cc1ccc2nc[nH]c2c1.
What is the InChIKey of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile?
The InChIKey is VDMAESBPYFCJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-16(6-2-5-13)8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,9H,2,6,8H2,1H3,(H,14,15).
What are the key properties of 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile?
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile has a molecular weight of 214.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 115231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).