2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile

C8H12N4 — CID 156893042

IUPAC2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile
SMILESCc1ncc(CNC(C)C#N)[nH]1
InChIInChI=1S/C8H12N4/c1-6(3-9)10-4-8-5-11-7(2)12-8/h5-6,10H,4H2,1-2H3,(H,11,12)
InChIKeyDSUXJHPPVQKHMX-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.72
Rot. Bonds3

About 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile

2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile (PubChem CID 156893042) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile
PubChem CID156893042
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile
SMILESCc1ncc(CNC(C)C#N)[nH]1
InChIInChI=1S/C8H12N4/c1-6(3-9)10-4-8-5-11-7(2)12-8/h5-6,10H,4H2,1-2H3,(H,11,12)
InChIKeyDSUXJHPPVQKHMX-UHFFFAOYSA-N
XLogP0.72
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile?
The IUPAC name of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile (CID 156893042) is 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile?
The canonical SMILES for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile is Cc1ncc(CNC(C)C#N)[nH]1.
What is the InChIKey of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile?
The InChIKey is DSUXJHPPVQKHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-6(3-9)10-4-8-5-11-7(2)12-8/h5-6,10H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile?
2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile has a molecular weight of 164.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1H-imidazol-5-yl)methylamino]propanenitrile is sourced from PubChem (CID 156893042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).