2-[(cyanomethylamino)methyl]benzonitrile

C10H9N3 — CID 46942219

IUPAC2-[(cyanomethylamino)methyl]benzonitrile
SMILESN#CCNCc1ccccc1C#N
InChIInChI=1S/C10H9N3/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4,13H,6,8H2
InChIKeyROPLNQPOZDAPPI-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.17
Rot. Bonds3

About 2-[(cyanomethylamino)methyl]benzonitrile

2-[(cyanomethylamino)methyl]benzonitrile (PubChem CID 46942219) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[(cyanomethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(cyanomethylamino)methyl]benzonitrile
PubChem CID46942219
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name2-[(cyanomethylamino)methyl]benzonitrile
SMILESN#CCNCc1ccccc1C#N
InChIInChI=1S/C10H9N3/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4,13H,6,8H2
InChIKeyROPLNQPOZDAPPI-UHFFFAOYSA-N
XLogP1.17
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-[(2-ethylbutylamino)methyl]benzonitrile
CID 115767858
2-[(2-fluorophenyl)methylamino]acetonitrile
CID 28582566
2-[(2,2-dimethylhydrazinyl)methyl]benzonitrile
CID 107936000
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
2-[[2-(2,6-dimethylphenyl)ethylamino]methyl]benzonitrile
CID 143173601
2-[[(2,2-dimethylcyclopropyl)methylamino]methyl]benzonitrile
CID 103851701
2-[(4-aminobutylamino)methyl]benzonitrile
CID 107935930
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzonitrile
CID 66090461
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291

Frequently Asked Questions

What is the IUPAC name of 2-[(cyanomethylamino)methyl]benzonitrile?
The IUPAC name of 2-[(cyanomethylamino)methyl]benzonitrile (CID 46942219) is 2-[(cyanomethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(cyanomethylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(cyanomethylamino)methyl]benzonitrile is N#CCNCc1ccccc1C#N.
What is the InChIKey of 2-[(cyanomethylamino)methyl]benzonitrile?
The InChIKey is ROPLNQPOZDAPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4,13H,6,8H2.
What are the key properties of 2-[(cyanomethylamino)methyl]benzonitrile?
2-[(cyanomethylamino)methyl]benzonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyanomethylamino)methyl]benzonitrile is sourced from PubChem (CID 46942219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).